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Vibrational and dynamic analysis of C

60
and C
30
fullerenes using FEM
J.H. Lee
a,
, B.S. Lee
b
, F.T.K. Au
c
, J. Zhang
c
, Y. Zeng
c
a
Department of Infrastructure Civil Engineering, Chonbuk National University, JeonJu, South Korea
b
Department of Mathematics, University of Illinois, Urbana-Champaign, IL, USA
c
Department of Civil Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong, China
a r t i c l e i n f o
Article history:
Received 19 October 2011
Received in revised form 11 January 2012
Accepted 14 January 2012
Keywords:
Vibrational
Dynamic
C
60
C
30
Fullerene
van der Waals force
FEM
a b s t r a c t
Vibrational analysis of C
60
and C
30
fullerenes was performed using a nite element method (FEM). The
vibrational behaviors of 10ea C
60
and C
30
fullerenes with 600ea and 300ea for each atomic carbon, respec-
tively, were modeled using three-dimensional elastic beams of carbon bonds and point masses. Further-
more, dynamic analysis of fullerenes was performed using the nonlinear elastic elements. The natural
frequencies, strain and kinetic energy were calculated by considering the van der Waals force between
the carbon atoms in the hexagonal and pentagonal lattice. The natural frequencies strain and kinetic
energy of fullerenes were estimated depending on the geometric fullerene type with boundary condi-
tions. The natural frequencies of the 10ea C
60
fullerenes increased signicantly at higher modes of
vibration. In the dynamic analysis, the change in displacement over time occurs more signicantly along
the z-axis than the x-, y-axis, and the value of a displacement vector sum is somewhat larger in the C
30
than in the C
60
fullerenes.
2012 Elsevier B.V. All rights reserved.
1. Introduction
The initial report regarding the existence and characterization
of C
60
fullerenes by Kroto et al. [1] is an important landmark for
the chemistry and physics of fullerenes. The importance of this dis-
covery was acknowledged with the Nobel Prize in 1996. Saito and
Oshiyama [2] presented microscopic total energy calculations
which provide a cohesive property, and presented electronic struc-
tures of a new form of solid carbon, the face-centered-cubic C
60
crystal. Goodwin [3] has investigated the stability of the ideal C
60
molecule and of some isomers using a molecular dynamics
quenching technique. Damay and Leclereq [4] have reported a
study on the molecular geometry of the C
60
fullerene from the
analysis of the structure factor. The fundamental concept proposed
for the composition of three-dimensional fullerene structures by
Kroto et al. is the introduction of a pentagon consisting of ve
members that are primarily responsible for the curvature. They
function similarly to defects in a graphite structure and lead to
nonplanarity of the p-electronic structure. However, the strain
energy will only be minimized when the pentagons are as far apart
as possible. This isolated pentagon principle has best been
achieved in the C
60
fullerene, which consists of 12 regularly
implanted pentagon and 20 hexagon members and differs most
markedly from two dimensional carbon graphite structures. The
C
60
fullerene shows an anisotropic electron distribution as a direct
result of the 12 pentagonal faces. The pentagons in the C
60
fuller-
ene are mostly evenly distributed, but are not as far apart as
possible.
A molecular dynamics study of fullerene was applied by Paucha
et al. [5] who have carried out studies by inspecting the plots of the
translational and angular velocity autocorrelation functions, their
Fourier transforms, and the temperature dependences of the corre-
sponding diffusion coefcients. Skrzypek et al. [6] have performed
molecular dynamics (MD) simulations of a fullerene cluster
(C
60
)
19
, conned between graphite walls. The fullerenes form two
monolayers parallel to the graphite planes. Raczyn ski et al. [7] have
performed molecular dynamics (MD) simulations of small fullerene
clusters (C
60
)
n
(n = 5, 7, 10, 20) and calculated their interaction-in-
duced polarizability anisotropy correlation functions and spectra of
the depolarized light scattering. The calculated correlation func-
tions and spectra depend on the number n of fullerenes in the liquid
phase of the (C
60
)
n
cluster. Dawid et al. [8] have simulated a system
composed of endohedral fullerene K+@C
60
molecules. Atomically
detailed MD simulations have allowed them to analyze the dynam-
ics of a potassium ion inside a fullerene cage and the motion of
K+@C
60
molecules. The librational frequency of a potassium ion
inside a fullerene cage has been estimated. The soliduid phase
transition has been observed in the system. Pia tek et al. [9] have
simulated (MD method) the dynamics of fullerenes (C
60
) in an
extremely small cluster composed of only seven C
60
molecules.
The interaction is taken to be the full 60-site pairwise additive
0927-0256/$ - see front matter 2012 Elsevier B.V. All rights reserved.
doi:10.1016/j.commatsci.2012.01.019

Corresponding author. Tel.: +82 63 270 4789.


E-mail address: jinhyu@jbnu.ac.kr (J.H. Lee).
Computational Materials Science 56 (2012) 131140
Contents lists available at SciVerse ScienceDirect
Computational Materials Science
j our nal homepage: www. el sevi er . com/ l ocat e/ commat sci
LennardJones (LJ) potential, which generates both the transla-
tional and anisotropic rotational motions of each molecule. Jeong
Won et al. [10] investigated the oscillation dynamics of a C
60
fuller-
ene encapsulated in a single-walled carbon-nanotube-resonator via
classical molecular dynamics simulations. The C
60
fullerene positions
in a single walled carbon-nanotube-resonator could be controlled by
vibrating the resonator. The oscillations of the C
60
fullerene along
the tube axis in a vibrating carbon-nanotube-resonator originated
from centrifugal forces exerted at the central position of the vibrat-
ing carbon-nanotube. Fang and Weng [11] performed molecular
dynamics (MD) simulations to investigate the structural features
and diffusion properties of fullerene-in-water suspensions. The
numerical results reveal that an organized structure of liquid water
is formed close to the surface of the fullerene molecule, thereby
changing the solid/liquid interfacial structure. The simulation re-
sults reveal that the diffusion coefcient of the water molecules
varies as a linear function of the fullerene loading, but is indepen-
dent of the fullerene size. Ren et al. [12] studied the congurations
of hydrogen molecules at 0 K within the vacuumof the C
60
fullerene
and carbon nanocapsules for the combination of the PM3 semi-
empirical method for geometry optimization, and ab initio density
functional theory (DFT) for energy calculation. The obtained
structural information including the molecular arrangement and
structural state of the clusters of H
2
are mainly determined by
two types of repulsive energies. Pia tek et al. [13] studied the
nanosystem composed of only as little as seven endohedral
fullerene K+@C
60
molecules using classical molecular dynamics
simulation. The interaction is taken to be the full sitesite pairwise
additive LennardJones (LJ) potential plus Coulomb potential
between potassium ions.
To [37] reviewed the experimental and calculated elastic prop-
erties of single-walled carbon nanotubes (SWCNTs). Peng et al. [28]
studied the order of error to approximate SWCNTs as thin shells via
an atomistic-based nite deformation shell theory which neglects
the shell thickness and Youngs modulus. Zhang [30] reviewed
some basics in the use of continuum mechanics and molecular
dynamics to characterize the deformation of single-walled carbon
nanotubes (SWCNTs). Recently, Jomehzadeh and Saidi [32], Reddy
[33], Marmu and Pradhan [34], Ansari and Ramezannezhad [35]
and Narender et al. [36] formulated equations for an analytical
solution using the nonlocal elasticity theories.
To be able to investigate the vibrational behavior of fullerenes,
two groups were considered, including carbon 1ea and 10ea C
60
,
and 1ea and 10ea C
30
fullerenes. For the fullerenes, three major
boundary conditions were applied. The rst boundary condition
was the free beam and the second was the cantilever beam and
the third was the xed carbon fullerenes. To be able to validate
the proposed model, a numerical simulation of resonant frequen-
cies of the 10ea C
60
and C
30
carbon fullerenes was performed.
The natural frequencies and mode shapes of the C
60
and C
30
fullerenes with the boundary conditions were calculated in this
study by applying a mass nite element model. An FEM modeling
approach using ANSYS was implemented to achieve this result and
to describe the fullerenes. Furthermore, an FEM modeling ap-
proach was used for explicit dynamic analysis using LS-DYNA.
The C
60
and C
30
fullerenes were modeled by the 10ea fullerenes
with the xed boundary condition.
2. Geometries of C
60
and C
30
fullerene structures
The rst fullerene to be characterized was the I
h
C
60
fullerene
which was originally identied by its four-band IR absorption
spectrum [16]. The C
60
fullerene has a truncated-icosahedral form,
with a point group symmetry I
h
which allows a degeneracy as high
as ve. The 30 lled p
p
orbitals host 60p electrons, in a structural
pattern closely resembling that of free particles on the surface of a
sphere and, in turn, evoke an equal net atomic charge distribution
on each carbon [14]. All 60 carbon atoms have equivalent symme-
try, but the bonds fall into two sets, namely, hexagonpentagon
and hexagonhexagon edges. The 60 Hckel molecular orbitals
give rise to the reducible representation: 2A
g
+ 3T
1g
+ 4T
2g
+
6G
g
+ 8H
g
+ 1A
u
+ 4T
1u
+ 5T
2u
+ 6G
u
+ 7H
u
. Only the A
g
and the H
g
modes are Raman active while the T
1u
modes are solely IR active
[15].
Similarly to all closed geodesic structures, C
60
(Fig. 1) has 12
pentagons that are required to transform a two dimensional net-
work of hexagons into a spheroid. The remaining carbon atoms
are congured as 20 hexagons to form the molecules soccerball
shape. Fullerenes follow the net closing formula postulated by
Leonhard Euler [18], who states that, for any polygon with n edges,
at least one polyhedron can be constructed with 12 pentagons and
(n 20)/2 hexagons. In order to characterize the highly symmetric
C
60
, it is necessary to determine only two independent geometrical
parameters, for example, the lengths of the bonds between the
sixfold rings and the bonds sharing the vefold and sixfold rings.
Experiments show that the average distances between the nearest
neighbors in the structure are 1.40 and 1.45 , and that carbon
atoms are located at 3.51 from the center [17]. The high symme-
try of a fullerene molecule causes the appearance of simple vibra-
tional [19] and electronic spectra [20]. Isolated C
60
has an
icosahedral symmetry I
h
the highest among the point groups.
Heath [21] proposed a model for the clustering sequence in
which there is a linear chain of carbon atoms in C
10
, rings in the
C
10
C
20
range, and a fullerene type structure for C
30
. He claims that
the successive C
2
additions follow until the isolated pentagon rule
is satised. Recently, the drift tube ion chromatography experi-
ments of laser vaporized carbon clusters show the existence of
polycyclic rings and the possibility of annealing such a structure
to a fullerene [22]. The C
30
fullerene (Fig. 1) has 12 pentagons
and ve hexagons.
The C
60
and C
30
fullerenes are interesting materials for techno-
logical applications since they present a structure with atoms
which can be used to achieve specic mechanical properties. For
the C
60
and C
30
fullerenes, we analyzed only fullerenes consisting
of 1ea and 10ea. The studied fullerenes with carbon atoms are
shown in Fig. 1. The fullerenes were prepared to volume sizes so
that the C
60
adopted the total elements of: 150, total nodes: 60,
min: x 3.3496, y 3.4884, z 3.5524, max: x 3.3453, y 3.5, z
3.5359 and the C
30
adopted the total elements of: 77, total nodes:
30, min: x2.4869, y2.0366, z 2.0088, max: x 2.4862, y 2.0363, z
2.1415.
In this research, the 10ea C
60
and C
30
fullerenes were connected
in order to analyze the vibration and dynamic behavior, respec-
tively. The generated structure of the 10ea C
60
fullerenes is shown
in Fig. 2. The fullerenes were prepared to volume sizes so that the
Fig. 1. Geometric shape of the C
60
and C
30
fullerenes with carbon atoms.
132 J.H. Lee et al. / Computational Materials Science 56 (2012) 131140
adopted total elements were: 1508, total nodes: 600, min: x
3.3496, y 3.4884, z 3.5524, max: x 3.3453, y 3.5, z 67.3306.
The generated structure of the 10ea C
30
fullerenes is shown in
Fig. 3. The fullerenes were prepared to volume sizes so that the
adopted total elements were: 750, total nodes: 300, min: x
2.4869, y 2.0366, z 2.0088, max: x 2.4862, y 2.0363, z 39.4942.
3. Simulation of molecular bonds by VDW
The fullerenes were treated as a frame structure in which their
bonds were beam members and their carbon atoms were joints. To
establish the linkage between the force constants in molecular
mechanics and the beam element stiffness in structural mechanics,
the energy equivalence concept proposed by Li and Chou [25] was
applied.
In general, the total potential energy of the force eld in MD can
be expressed as the sum of the energies of the bonded and
nonbonded interactions [26] as
U
total
RU
r
RU
h
RU
u
RU
x
RU
vdw
1
where U
r
, U
h
, U
u
, U
x
, and U
vdw
are the energies for bond stretching,
bond angle bending, dihedral angle torsion, out-of-plane torsion,
and nonbonded van der Waals interactions, respectively. A sketch
representing the above-mentioned interatomic interactions is
shown in Fig. 4 [31].
The van der Waals force is an intermolecular force that arises
from a uctuating electromagnetic eld resulting in instantaneous
(electrical and magnetic) polarizations between atoms/molecules.
The van der Waals force has been studied extensively by Israelach-
vili et al. [24] and Montgomery et al. [27]. In addition, Yang and
Qian [29] have developed the non-uniform rational B-spline
(NURBS) surface based approach for the van der Waals force com-
puting. In a system of two carbon atom spherical particles 1 and 2
of radii r
1
and r
2
(shown in Fig. 4 [31]), with a separation of d, the
non-retarded van der Waals force between the two spheres is as
proposed by Chen and Anandarajah [23]:
F Ad r
1
r
2
=31=2dr
1
r
2
1=4r
1
r
2
1=4d
2
r
1
r
2

2
r
1
r
2
=8r
1
r
2
r
1
r
2
=8r
1
r
2
2
From Eq. (2), we used the concept that three geometric parameters,
i.e., separation distance d and sphere radii r
1
and r
2
, are required to
calculate the van der Waals forces for spheresphere interaction. In
this case, we adopt the same separation distance d = 2.442 nm and
x the sphere radii as r
1
= r
2
= 0.07 nm and the Hamaker constant
A = 0.284e19.
Also, Chen and Anandarajah [23] performed closed-form solu-
tions for spherehalf and spheresphere systems. Fig. 4 shows a
system of two spheres, 1 and 2, of radii r
1
and r
2
, respectively,
placed at a center-to-center separation distance of h. Here, d is
the closest separation between the spheres. The van der Waals
attractive force F(h) is given by
Fh AF
0
h F
1
h 3
where
F
0
h h=3 1=d
1
d
3
1=d
2
d
4
2r
1
r
2
=d
2
1
d
2
3
2r
1
r
2
=d
2
2
d
2
4
h i
4
F
1
h 1=30c
4
h
2
4cr
1
r
2
4r
2
1
4r
2
2
2h
2
9c
2
ch
X
4
i1
b
i
=e
i
d
i

2c
4
h
2
c 5h1=d
1
d
3
1=d
2
d
4
c
5
ln d
2
d
4
=d
1
d
3

X
4
i1
g
i
lne
i
=d
i
5
From Eq. (5)
d
1
h r
1
r
2
; d
2
h r
1
r
2
; d
3
h r
1
r
2
; d
4
h r
1
r
2
and e
i
d
i
c; b
i
1
i1
e
4
i
4e
i
5h c 20r
1
r
2
e
3
i
;
g
i
1
i1
e
3
i
4e
2
i
54h ce
i
20hh c 20r
1
r
2
e
2
i
3h e
i
:
Israelachvili [38] reported that for an interatomic van der Waals
forces, Eq. (6) is used for two atoms or small molecules, Eq. (7) is
used for a two spheres or macromolecules and C is the coefcient
in the atomatom pair potential:
F 6C=r
7
6
F A=6d
2
r
1
r
2
=r
1
r
2
7
Kalamkarov et al. [41] stated that the non-covalent interactions,
for example van der Waals forces, can be adequately described
using the LennardJones potential. The corresponding energy can
be expressed by,
V
LJ
4e12r=r
12
r=r
6
8
Here, the terms r (nm) and e (kJ/mol) are dened as the
LennardJones parameters. They are material specic and
determine the nature and strength of the interaction. The term r
corresponds to the distance between the interacting particles. The
LennardJones force between CC atoms can also be computed
using the following expression:
F
LJ
dV
LJ
=dr 4e=r12r=r
12
r=r
6
9
where r = 0.34 nm and e = 0.0556 kcal/mol.
Fig. 2. Geometric shape of the 10ea C
60
fullerenes with carbon atoms.
Fig. 3. Geometric shape of the 10ea C
30
fullerenes with carbon atoms.
J.H. Lee et al. / Computational Materials Science 56 (2012) 131140 133
Calculating each van der Waals force for Eqs. (3), (6), (7), and (9)
as an equivalent value to the variable applied to Eq. (2), mode
analysis about fullerenes is implemented. We adopt the same
separation distance of h = 2.582 nm. The van der Waals force calcu-
lated for Eq. (2) is 812.993(N), for Eq. (3) is 2.882e08(N), for
Eq. (6) is 0.045e75(N), for Eq. (7) is 0.278e24(N) and for
Eq. (9) is 4.49e06(N). The values for Eqs. (3), (6), (7), and (9) are
ignored as they are too small, and the value for Eq. (2) was used.
4. Implementation of the nite element model
Based on the modeling concept described above, the nite ele-
ment model for fullerenes was implemented using the commercial
program ANSYS. First, we will briey summarize the simulating
element type used in ANSYS for the considered problem. The CC
bond was simulated as the beam element of type BEAM188, and
the carbon atoms were simulated as the mass element of type
MASS21.
Concentrated masses were used to model carbon atoms as point
elements with up to six degrees of freedom, translations in the no-
dal x, y, and z directions and rotations about the nodal x-, y-, and
z-axes. A different mass and rotary inertia could be assigned to
each coordinate direction. The mass element was dened as a sin-
gle node, with concentrated mass components in the element coor-
dinate directions, or rotary inertias about the element coordinate
axes. The element coordinate system was initially parallel to the
global Cartesian coordinate system or to the nodal coordinate
system and rotated to the nodal coordinate rotations during the
large deection analysis. If the element required only one mass in-
put, it was assumed to act in all appropriate coordinate directions.
The mass element had no effect on the static analysis solution
Fig. 4. Interatomic interactions in molecular mechanics.
Fig. 5. Finite element model of the 1ea C
60
and C
30
fullerenes.
Table 1
Adjusted dimensions for ANSYS.
Division Units Original dimensions ANSYS dimensions
Length m L 10
10
L
Force N F 10
20
F
Mass kg M 10
26
M
Youngs modulus Pa E E
Shear modulus Pa G G
Natural frequency Hz f 10
8
f
Energy J J 10
30
J
134 J.H. Lee et al. / Computational Materials Science 56 (2012) 131140
unless acceleration or rotation was present. The 10ea C
60
fullerenes
are modeled with 0.169771 nm spacing and the 10ea C
30
fullerenes
are modeled with 0.593614 nm spacing from the nearest two ful-
lerenes along the x, y, and z-axes. As an example, the established
nite element models of the single C
60
and C
30
fullerenes are
shown in Fig. 5.
Before we input the data of the BEAM188 and MASS21 element
properties, the dimensions of the parameters stated above were
further adjusted to avoid possible ow errors during the computa-
tion with ANSYS. Thus, the dimensions were adjusted as shown in
Table 1 [31]. After adjustment, the numerical parts of the input
data were prepared for the BEAM188 and MASS21 elements, as
shown in Table 2 [31].
After mode analysis using ANSYS, from the 20th mode of each
fullerene we nd the node which has the maximum absolute value
of displacement. Then, in order to determine the accurate displace-
ments about the x-, y- and z-axes of the found nodes, we performed
an explicit dynamic analysis using LS-DYNA.
5. Vibrational and dynamic analysis
5.1. Numerical method for the vibrational analysis
For the most basic problem involving a linear elastic material
which obeys Hookes Law, the matrix equations were designed in
the form of a dynamic three-dimensional spring mass system.
The generalized equation of motion is given as follows
Mf ug Cf_ ug Kfug F 10
where [M] is the mass matrix, f ug is the second time derivative of
the displacement {u} (i.e., the acceleration), f _ ug is the velocity, [C]
is a damping matrix, [K] is the stiffness matrix, and [F] is the force
vector.
Vibrational analysis was used for natural frequency and mode
shape determination. For vibrational analysis, damping was gener-
ally ignored. The equation of motion for an undamped system, ex-
pressed in matrix notation, is given in
Mf ug Kfug f0g 11
Note that [K], the structure stiffness matrix, may include pre-
stress effects. For a linear system, free vibrations will be harmonic
with the following form
fug fug
i
cos x
i
t 12
where {u}
i
, x
i
, and t are the vector representing the mode shape of
the ith natural frequency, the ith natural circular frequency (radians
per unit time), and time, respectively.
Thus, Eq. (11) can be rewritten as
x
2
i
M Kfug
i
f0g 13
This equality is satised if either {u}
i
= {0} or the determinant of
([K] x
2
[M]) is zero. The rst option is trivial and therefore is not
of interest. The second option gives the following solution
jK x
2
Mj 0 14
This is an eigenvalue problem which may be solved for up to n
values of x
2
and n eigenvectors {u}
i
that satisfy Eq. (12), where n is
the number of DOFs. The eigenvalue and eigenvector extraction
techniques are used in the Block Lanczos method. Rather than out-
putting the natural circular frequencies {x}, the natural frequen-
cies (f) are output as
f
i
x
i
=2p 15
where f
i
, is the ith natural frequency (cycles per unit time). Normal-
ization of each eigenvector {u}
i
to the mass matrix is performed
according to
fug
T
i
Mfug
i
0 16
In the normalization, {u}
i
is normalized such that its largest
component is 1.0 (unity).
The natural frequency of a structure is related to its geometry,
mass, and boundary conditions. For the fullerenes considered here,
the mass was assumed to be that of each carbon atom,
2.0 10
26
kg, and the rotational degrees of freedom of the atom
were neglected due to its extremely small diameter.
5.2. Numerical method for the dynamic analysis
For the dynamic analysis progress, we consider the single de-
gree of freedom damped system with forces acting on mass m
for time integration. The equations of equilibrium are obtained
from dAlemberts principle as [39]
f
I
f
D
f
S
pt 17
Inertia forces f
I
m u; u d
2
u=dt
2
. . . acceleration
Damping forces f
D
c _ u; _ u du=dt . . . velocity
Linear elasticity f
S
ku; u. . . displacement
External forces pt
8
>
>
>
>
<
>
>
>
>
:
where c is the damping coefcient, and k is the linear stiffness. For
critical damping c = c
cr
. The equations of motion for linear behavior
lead to a linear ordinary differential equation:
m u c _ u ku pt 18
However, for the nonlinear case the internal force varies as a
nonlinear function of the displacement, leading to a nonlinear or-
dinary differential equation:
m u c _ u f
S
u pt 19
Analytical solutions of linear ordinary differential equations are
available, so instead we consider the dynamic response of the lin-
ear system subjected to a harmonic loading. It is convenient to de-
ne some commonly used terms:
Harmonic loading: pt p
0
sin xt. Circular frequency:
x

k=m
p
for single degree of freedom. Natural frequency:
f = x/2p = 1/T, T = period. Damping ratio: n c=c
cr
c=2mx.
Damped vibration frequency. Applied load frequency:
x
D
x

1 n
2
p
b x=x. The closed form solution is:
Dynamic response of linear undamped system due to harmonic
loading:
ut u
0
cos xt _ u
0
=x sinxt p
0
=k1=1 b
2

sin xt b sinxt 20
for the initial conditions: u
0
= initial displacement, _ u
0
= initial veloc-
ity, p
0
/k = static displacement, and 1/(1 b
2
) = dynamic magnica-
tion factor. For nonlinear problems, only numerical solutions are
possible. LS-DYNA uses the explicit central difference time integra-
tion method [40] to integrate the equations of motion.
Table 2
Input data prepared for the BEAM188 and MASS21 elements.
Division Units ANSYS dimensions Values
CC bond diameter m d 0.1466
Poissons ratio m 0.3
Density kg/m
3
q 2.3E3
Youngs modulus Pa E 5.448E12
Shear modulus Pa G 0.8701E12
Mass of carbon atom kg M
c
2.0
J.H. Lee et al. / Computational Materials Science 56 (2012) 131140 135
6. Numerical results
6.1. Vibrational analysis results
To be able to investigate the vibrational behavior of the C
60
and
C
30
fullerenes (1ea and 10ea) with the boundary conditions (free,
cantilever, xed), the C
60
and C
30
fullerenes were modeled using
3-D beam and mass elements. To be able to validate the proposed
model a numerical simulation of the resonant frequencies of canti-
lever and xed fullerenes was performed. The numerical results of
the fullerenes are shown in Table 3 and Figs. 68. The deformed
shapes of mode 5, 10, 15, and 20 for the 10ea C
60
and C
30
fullerenes
with the xed boundary condition are illustrated in Figs. 7 and 8.
The variations in frequency versus the mode of vibration for the
C
60
and C
30
fullerenes are compared in Fig. 6. As shown, the fre-
quency increased when the number of CC bonds increased, with-
out respect to the boundary conditions.
As can be seen, the frequency did not signicantly differ for the
rst six modes of the fullerenes with the free boundary condition.
However, a regular pattern of variation for the modes of the
fullerenes with the cantilever and xed boundary condition was
observed at higher vibrations such that the curves of variation
for the fullerenes increased at all points and proceed periodically.
The results illustrating the frequency for the C
60
fullerene dis-
play the same trend as those observed for the C
30
fullerene in
Fig. 6. It can be deduced from the gure that the natural frequency
of the C
60
fullerene compared with the C
30
fullerene increases as
the atom numbers increase and the increase in the natural fre-
quency of the C
60
fullerene is not close to double that of the C
30
ful-
lerene. From the comparison of the vibrational modes illustrated in
Fig. 6 for the two fullerenes with different boundary conditions, it
can be concluded that the modes are mainly the sum of the trans-
lation and rotation modes. These two modes are enlarged in the
gures with a greater number of CC bonds.
As can be observed in Fig. 6, the natural frequencies were in the
range of 490550 GHz for the C
60
fullerene and 700900 GHz for
C
30
fullerene at mode 5, for the cantilever and xed 1ea fullerene,
respectively. The natural frequencies were in the range of
1530 GHz for the C
60
fullerene and 2550 GHz for C
30
fullerene
at mode 5, for the cantilever and xed 10ea fullerenes, respectively.
Table 3
Energies for the xed C
60
and C
30
fullerenes conguration.
Fullerenes Energy
Strain Kinetic
C
60
1ea
10ea
C
30
1ea
10ea
Fig. 6. Variation in the natural frequency of the C
60
and C
30
fullerenes, with BCs (free, cantilever, xed).
Fig. 7. Deformed shapes in modes 5, 10, 15 and 20 of the 10ea C
60
fullerenes with xed BC.
136 J.H. Lee et al. / Computational Materials Science 56 (2012) 131140
Also, the natural frequencies were in the range of 8001000 GHz
for the C
60
fullerene and 13001400 GHz for C
30
fullerene at mode
10, for the cantilever and xed 1ea fullerene, respectively. The
natural frequencies were in the range of 3050 GHz for the C
60
fullerenes and 70100 GHz for C
30
fullerenes at mode 10, for the
cantilever and xed 10ea fullerenes, respectively.
In addition, the natural frequencies were in the range of
12001300 GHz for the C
60
fullerene and 18002000 GHz for C
30
fullerene at mode 15, for the cantilever and xed 1ea fullerene,
respectively. Also, the natural frequencies were in the range of
7090 GHz for the C
60
fullerenes and 110150 GHz for C
30
fuller-
enes at mode 15, for the cantilever and xed 10ea fullerenes,
respectively. These differences could be due to the boundary con-
ditions applied and the number of atoms considered in each model.
In Fig. 1 in the paper of Adhikari and Chowdhury [42], the
fundamental frequency of C
60
is 8 THz and that of C
30
is 17 THz,
which is approximately doubled. In this paper, as seen in Fig. 6,
the two fullerenes frequencies (f) at each mode have decreased
in accordance with the increase of the fullerene mass (M) as
f / M
1/2
[4345].
Therefore, the numerical results indicate that the fullerenes
have not undergone slight deformation and vibration as the num-
ber of fullerenes increased. The deformation shape according to
each modes can be conrmed in the attached video les (C30:
Avi 1 .aviAvi 4 .avi, C60: Avi 9 .aviAvi 12 .avi).
The potential energy including the strain energy of elements is
E
po
e
1=2fU
e
g
T
K
e
S
e
fU
e
g 21
and the kinetic energy computed only for modal analyses is
E
ki
e
1=2f
_
U
e
g
T
M
e
f
_
U
e
g 22
where [K
e
]: element stiffness matrix, [S
e
]: element stress stiffness
matrix, {U
e
}: element DOF vector, f
_
U
e
g: time derivative of element
DOF vector, and [M
e
]: element mass matrix.
Table 3 show a comparison of the C
60
and C
30
fullerenes (1ea
and 10ea) with the xed boundary conditions, for strain and ki-
netic energies. As can be observed in Table 3, for the xed 1ea
C
60
fullerene, the maximum values of the strain energies were in
element no. 45 at mode 15 and the maximum values of the kinetic
energies were in element nos. 43 and 73 at mode 20. For the xed
10ea C
60
fullerenes, the maximum values of the strain energies
were in element no. 368 at mode 20 and the maximum values of
the kinetic energies were in element no. 375 at mode 20.
For the xed 1ea C
30
fullerene, the maximum values of the
strain energies were in element no. 10 at mode 20 and the maxi-
mum values of the kinetic energies were in element no. 21 at mode
20. For the xed 10ea C
30
fullerenes, the maximum values of the
strain energies were in element no. 455 at mode 20 and the max-
imum values of the kinetic energies were in element no. 404 at
mode 20.
As can be seen, a small difference is noticed between the two
models of the 1ea C
60
and C
30
fullerenes and a signicant difference
is noticed between the two models of the 10ea C
60
and C
30
fuller-
enes. These difference can be attributed to the geometric differ-
ences between the two models. Also, it is evident that the strain
energies of the C
30
fullerenes shown in Table 3 were higher than
those of the C
60
fullerenes. Also, the kinetic energies of the
C
30
fullerenes shown in Table 3 were higher than those of the C
60
fullerenes.
The modes of deformation illustrated in Figs. 7 and 8 show that
the 10ea fullerenes with the xed boundary condition do not
undergo a similar deformed shape in the same direction as the
fullerenes with the same trend pattern in the frequency.
As indicated by the shapes in the gures, the direction of defor-
mation varied among the fullerenes at their respective positions.
Also, it is evident that the deformation of displacement of higher
order modes shown in Fig. 7 was higher than that of lower order
modes. Also, the deformation of displacement of higher order
modes shown in Fig. 8 was higher than that of lower order modes.
In the fth mode in Fig. 7, the fullerenes shown the deforming
waviness in the vertical direction of the y-axis whereas the fuller-
enes for the tenth mode show the deforming waviness in all direc-
tions of the x-, y- and z-axes. The fullerenes for the fteenth mode
show the deforming waviness in the horizontal direction of the
x-axis and the fullerenes for the twentieth mode show the deform-
ing waviness in two directions of the x- and y-axes, generally.
The other modes of deformation shown in Fig. 8 can be
explained in a similar manner. Therefore, as shown in Fig. 7, the
numerical results indicate that the fullerenes underwent slight
deformation and vibration as the mode order increased. The defor-
mation shape according to each modes can be conrmed in the at-
tached video les (C30: Avi 5 .aviAvi 8 .avi, C60: Avi 13 .avi
Avi 16 .avi).
6.2. Dynamic analysis results
In addition, the second dynamic analysis results are shown in
Figs. 9 and 11 and Table 4 for the C
60
fullerenes and
Fig. 8. Deformed shapes in modes 5, 10, 15 and 20 of the 10ea C
30
fullerenes with xed BC.
J.H. Lee et al. / Computational Materials Science 56 (2012) 131140 137
Figs. 10 and 12 and Table 5 for the C
30
fullerenes. The analyses
were performed for 20 s.
Each of the node numbers 10, 18 and 34 in Figs. 9 and 11 and
Table 4 is the location of the maximum absolute value of displace-
ment at the C
60
fullerene in the above mode analysis.
Likewise, each of the node numbers 10, 16 and 25 in Figs. 10
and 12 and Table 5 is the location of the maximum absolute value
of displacement at the C
30
fullerene in the above mode analysis.
Fig. 9 shows the largest displacement vector sum (USUM) at
node 34 with the free boundary condition. As can be seen, the
USUM at node 34 has a somewhat larger value with the xed than
with the cantilever boundary condition. The USUM at node 10 with
a cantilever boundary condition has a larger value than nodes 18
and 34 and the C
60
fullerene with the xed boundary condition.
Overall, the value of a USUM, which is indicated as USUM in the
gures, appears smaller with the cantilever than with the xed
boundary condition.
Each gure in Table 4 shows the displacements for the x-, y- and
z-axes at the chosen nodes (10, 18, 34). The displacements at nodes
18 and 34 for the z-axis with a cantilever have a somewhat large
waviness, but the displacements for the x- and y-axes are relatively
small. The similar phenomenon also appears in the fullerene with
the xed boundary condition. As can be seen, the fullerenes have a
larger waviness in displacement as time passes. It is shown that the
displacement waviness is especially signicant in the z-axis com-
pared to other axes.
Fig. 9. Displacement vector sums of the C
60
fullerene with BCs (free, cantilever, xed).
Table 4
Displacements of a C
60
fullerene at chosen nodes 10, 18, 34.
BC C
60
Free Cantilever Fixed
Node 10
Node 18
Node 34
Fig. 10. Displacement vector sums of the C
30
fullerene with BCs (free, cantilever, xed).
Fig. 11. Deformed shape of the 10ea C
60
fullerenes with xed BC.
138 J.H. Lee et al. / Computational Materials Science 56 (2012) 131140
The waviness of the displacements for the x-axis was regular at
lower periods of displacement but was irregular at higher periods.
The increase in the pattern of waviness of displacement for the ful-
lerenes with a cantilever was more regular at lower displacement
times than that for the fullerenes with a xed boundary condition.
This is closely related to the asymmetric shape of the fullerenes.
The deformation shape according to each nodes can be conrmed
in the attached video les (Avi 20.aviAvi 22.avi).
Fig. 10 shows the largest displacement vector sum (USUM) at
node 10 with the free boundary condition. As can be seen, the
USUM at node 10 has a somewhat larger value with a cantilever
than with the xed boundary condition. The USUM at node 25 with
a xed boundary condition has a larger value than at nodes 16 and
10 and the C
30
fullerene with a cantilever. Overall, the value of a dis-
placement vector sum, which is indicated as USUM in the gures,
appears smaller with a cantilever than with a xed boundary
condition.
Each gure in Table 5 shows the displacements for the x-, y- and
z-axes at the chosen nodes (10, 16, 25). The displacements at nodes
10 and 25 for the z-direction with a cantilever have a somewhat
large waviness, but the displacements for the x- and y-directions
are relatively small. The displacements at node 10 for the z-axis
with the xed boundary condition have somewhat small waviness,
but the displacement at node 16 for the y- and z-axes is relatively
large. The similar phenomenon also appears in the fullerene with
the cantilever boundary condition. As can be seen, the fullerenes
have a larger waviness in the displacements for the y-axis with
the xed boundary condition as time passes. It is shown that the
displacement waviness is especially large in the x-direction com-
pared to other directions.
The waviness of the displacements for the y-axis was regular at
lower displacement times but was irregular at higher displacement
times. The increase in the pattern of waviness of the displacement
for the fullerenes with a cantilever was more regular at lower dis-
placement times than that for the fullerenes with the xed bound-
ary condition. This is closely related to the asymmetric shape of the
fullerenes. The deformation shape according to each nodes can be
conrmed in the attached video les (Avi 17 .aviAvi 19 .avi).
Figs. 11 and 12 show the deformed shapes of the 10ea C
60
and
C
30
fullerenes with the xed boundary condition. In node 193 of
the fourth fullerene from the right side in Fig. 11, the node shows
the maximum displacement vector sum. On the other hand, in
node 3 of the rst fullerene from the right side in Fig. 12, the node
shows the maximum displacement vector sum. Comprehensively,
the deformation of the fullerenes was irregularly generated to
the x-, y- and z-axes.
According to the analysis in Fig. 11, the largest deformation is in
node 193 generated in the x-axis and in node 3 generated in the
y-axis according to the analysis in Fig. 12 among the x-, y- and
z-axes. The deformation shape according to each displacement
time can be conrmed in the attached video les (Avi 23 .avi
and Avi 24 .avi).
7. Conclusions
The vibrational and dynamic behaviors of single and multi C
60
and C
30
fullerenes with boundary conditions were studied using
a nite element method comprised of beam and mass elements
in a three-dimensional coordinate system. In order to explore the
vibrational behavior, the inuences of van der Walls forces on
the natural frequencies of the boundary conditions were consid-
ered. In order to explore the dynamic behavior, nodes selected in
mode analysis were interpreted and analyzed via re-performing
FEM modeling.
The increase in a number of carbon atoms for fullerenes
resulted in a decrease in frequency. The decrease, however, was
not severe for the rst six modes of fullerenes.
A difference is noticed between the two models (C
60
and C
30
fullerenes) that can be attributed to the geometric differences
between the two models.
The energies illustrated in Table 3 show that the fullerenes with
the decreases in a number of atoms and bonds undergo more
deformation than do the fullerenes with the increases for the same
boundary condition.
Therefore, the increase in a number of carbon atoms for fuller-
enes can result in a more structural equilibrium. The results imply
that the stable frequency of the fullerenes can be due to the bound-
ary conditions and geometric conguration at all modes of
vibration.
In the dynamic analysis, the displacements of the 1ea C
60
fullerene show the larger waviness along the z-axis and the 1ea
C
30
fullerene shows the larger waviness along the x- and y-axes.
The value of a displacement vector sum appears larger for C
30
than
for the C
60
fullerene. This is thought to be related to mass. Refer to
the attached video les.
Acknowledgment
This paper was supported by the research funds of Chonbuk Na-
tional University, 2011.
Appendix A. Supplementary data
Supplementary data associated with this article can be found, in
the online version, at doi:10.1016/j.commatsci.2012.01.019.
References
[1] H.W. Kroto, J.R. Heath, S.C. OBrien, R.F. Curl, R.E. Smalley, Nature 318 (1985)
162163.
Fig. 12. Deformed shape of the 10ea C
30
fullerenes with xed BC.
Table 5
Displacements of a C
30
fullerene at chosen nodes 10, 16, 25.
BC C
30
Free Cantilever Fixed
Node 10
Node 16
Node 25
J.H. Lee et al. / Computational Materials Science 56 (2012) 131140 139
[2] S. Saito, A. Oshiyama, Phys. Rev. Lett. 66 (20) (1991) 2637.
[3] L. Goodwin, Phys. Rev. B 44 (20) (1991) 11432.
[4] P. Damay, F. Leclereq, Phys. Rev. B 49 (11) (1994) 7790.
[5] S. Paucha, Z. Gburski, J. Biesiada, J. Mol. Struct. 704 (2004) 269273.
[6] M. Skrzypek, P. Brol, Z. Gburski, J. Mol. Struct. 744747 (2005) 979982.
[7] P. Raczyn ski, A. Dawid, Z. Gburski, J. Mol. Struct. 744747 (2005) 525528.
[8] A. Dawid, A. Pia tek, M. Sok, Z. Gburski, J. Non-Cryst. Solids 354 (2008) 4296
4299.
[9] A. Pia tek, A. Dawid, Z. Dendzik, Z. Gburski, J. Mol. Struct. 792793 (2006) 82
85.
[10] K. Jeong Won, H. Ho Jung, Comput. Mater Sci. 50 (2010) 790795.
[11] K.C. Fang, C.I. Weng, J. Colloid Interface Sci. 318 (2008) 188194.
[12] Y.X. Ren, T.Y. Ng, K.M. Liew, Carbon 44 (2006) 397406.
[13] A. Pia tek, A. Dawid, Z. Gburski, J. Mol. Struct. 887 (2008) 144147.
[14] R.C. Haddon, L.E. Brus, K. Raghavachari, Chem. Phys. Lett. 131 (1986) 165.
[15] K. Prassides, H.W. Kroto, R. Taylor, D.R.M. Walton, W.I.F. David, J. Tomkinson,
R.C. Haddon, M.J. Rosseinsky, D.W. Murphy, Carbon 8 (1992) 12771286.
[16] Dirk M. Guldi, Encyclopedia of Chemical Physics and Physical Chemistry 3,
C1.2. Fullerenes, Taylor & Francis, 2001.
[17] D.M. Cox, S. Behal, M. Disco, et al., J. Am. Chem. Soc. 113 (1991) 2940.
[18] Ilya Yanov, Jerzy Leszczynski, Comput. Mater. Sci., Theor. Comput. Chem. 15
(2004).
[19] R.L. Cappelletti, J.R.D. Copley, W.A. Kamitakahara, Phys. Rev. Lett. 66 (1991)
3261.
[20] E. Manousakis, Phys. Rev. B 44 (1991) 10991.
[21] J.R. Heath, Fullerenes, American Chemical Society, Washington, DC, 1992, pp.
123.
[22] J.M. Hunter, J.L. Fye, E.L. Roskamp, M.F. Jarrold, J. Phys. Chem. 98 (1994) 1810.
[23] J. Chen, A. Anandarajah, J. Colloid Interface Sci. 180 (1996) 519523.
[24] J.N. Israelachvili, Contem. Phys. 15 (2) (1974) 159178.
[25] C. Li, T.W. Chou, Int. J. Solids Struct. 40 (2003) 2487.
[26] M. Meo, M. Rossi, Compos. Sci. Technol. 66 (2006) 15971605.
[27] S.W. Montgomery, M.A. Franchek, V.W. Goldschmidt, J. Colloid Interface Sci.
227 (2) (2000) 567584.
[28] J. Peng, J. Wua, K.C. Hwanga, J. Songb, Y. Huangc, J. Mech. Phys. Solids 56 (2008)
22132224.
[29] P. Yang, X. Qian, J. Colloid Interface Sci. 337 (2009) 594605.
[30] L.C. Zhang, J. Mater. Process. Technol. 209 (2009) 42234228.
[31] J.H. Lee, B.S. Lee, Comput. Mater. Sci. 51 (2012) 3042.
[32] E. Jomehzadeh, A.R. Saidi, Compos. Struct. 93 (2011) 10151020.
[33] J.N. Reddy, Int. J. Eng. Sci. 45 (2007) 288307.
[34] T. Murmu, S.C. Pradhan, Physica E 41 (2009) 14511456.
[35] R. Ansari, H. Ramezannezhad, Physica E 43 (2011) 11711178.
[36] S. Narendar, D. Roy Mahapatra, S. Gopalakrishnan, Int. J. Eng. Sci. 49 (2011)
509522.
[37] C.W.S. To, Finite Elem. Anal. Des. 42 (2006) 404413.
[38] J.N. Israelachvili, Intermolecular and Surface Forces, third ed., Academic Press,
2010 (Chapter 13).
[39] J.O. Hallquist, LS-DYNA Theoretical Manual, Livermore Software Technology
Corporation, 2006.
[40] Y. Liu, Int. J. Comput. Aid. Eng. Technol. 1 (1) (2008) 3144.
[41] A.L. Kalamkarov, A.V. Georgiades, S.K. Rokkam, V.P. Veedu, M.N. Ghasemi-
Nejhad, Int. J. Solids Struct. 43 (2006) 68326854.
[42] S. Adhikari, R. Chowdhury, Phys. Lett. A 375 (2011) 21662170.
[43] R. Chowdhury, C.Y. Wang, S. Adhikari, F. Scarpa, Nanotechnology 20 (2010)
365702.
[44] R. Chowdhury, S. Adhikari, C.Y. Wang, F. Scarpa, Comput. Mater. Sci. 48 (2010)
730.
[45] S. Adhikari, R. Chowdhury, J. Appl. Phys. 107 (124322) (2010) 1.
140 J.H. Lee et al. / Computational Materials Science 56 (2012) 131140