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32 просмотров10 страницVibrational and Dynamic Analysis of C60 and C30 Fullerenes Using FEM

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Vibrational and Dynamic Analysis of C60 and C30 Fullerenes Using FEM

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32 просмотров10 страницVibrational and Dynamic Analysis of C60 and C30 Fullerenes Using FEM

© All Rights Reserved

Вы находитесь на странице: 1из 10

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

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.

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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

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