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Eigenspectra and characteristic polynomials of

cylindrical polyacene strips
a

NABAKUMAR BEJ , DULAL C. MUKHERJEE & ASOK K. MUKHERJEE

Department of Mathematics , Dr. B. N. Dutta Smriti Mahavidyalaya , Hatgobindapur,

Burdwan, 713407, India
b

Department of Chemistry , University College of Science, Calcutta University , Kolkata, 700

009, India
c

Department of Chemistry , The University of Burdwan , Burdwan, 713104, India

Published online: 18 Nov 2009.

To cite this article: NABAKUMAR BEJ , DULAL C. MUKHERJEE & ASOK K. MUKHERJEE (2003) Eigenspectra and characteristic
polynomials of cylindrical polyacene strips, Molecular Physics: An International Journal at the Interface Between Chemistry
and Physics, 101:6, 865-870, DOI: 10.1080/0026897021000054853
To link to this article: http://dx.doi.org/10.1080/0026897021000054853

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+ Taylor & Francis

MOLECULAR
PHYSICS,
2003, VOL.101, No. 6, 865-870

Taylor hFrancis Gmup

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Eigenspectra and characteristic polynomials of cylindrical

polyacene strips
NABAKUMAR BEJ', DULAL C. MUKHERJEE2 and ASOK K. MUKHERJEE3*
Department of Mathematics, Dr. B. N. Dutta Smriti Mahavidyalaya,
Hatgobindapur, Burdwan 713407, India
Department of Chemistry, University College of Science, Calcutta University,
Kolkata 700 009, India
Department of Chemistry, The University of Burdwan, Burdwan 713104, India
(Received 4 October 2002; accepted 14 October 2002)

Eigenspectra of cylindrical non-Mobius strips containing Z fused hexagons have been

obtained in the analytical form
Xi = i [ 2 c o s ( 2 j ~ / Z ) 2.25]'12 i0.5,

where Z is an integer ( 2 2) and j = 1,2,3,.. . , Z . Further it has been shown that if Z = 2"p
where p = 3 , 4 or 5 and n is an integer, then the eigenvalues of the Z-ring cylindrical strip are
given by
1[2.25 i J(2 i J(2 i . . . i Jf2 rp)). . .)]I/' i0.5,

where the number of surd signs ( J )required within the square bracket is n; here r3, r4 and r5
are the well known eigenvalues of the cycles C3, C4 and C5 respectively. Characteristic polynomials (CP), of strips containing 2" rings have been shown to obey the recurrence relation
(CP)n = (cpIn-1 V(XY(-X)I',
where f ( x ) is the CP of the linear chain with 2"-' vertices whose weights alternate as
0,1,0, I , . . . and the last edge carries a weight of J2. It has been shown also that
(x2 - x - 4) and (xz x - 4) are two common factors of the CPs of all cylindrical strips,
irrespective of whether Z is even or odd, and in the case of even-Z strips x2 (x2 - 1) is another
common factor.

1. Introduction
Cylindrical strips containing fused hexagonal carbon
rings occur in elongated fullerenes [l, 21. Such isolatedpentagon carbon clusters consist of the two halves of the
c 6 0 dome separated by intervening belts of fused hexagons. Topological indices of some belt-shaped macrocyclic molecules have recently been investigated [3].
Computation of electronic states of carbon cages (both
fullerenes and quasi-fullerenes [4]) is currently being
undertaken [5, 61 at the SAMI, HF/4-31G*, B3LYP/631G and DFTB levels, and such computational studies
always help experimental investigation [7-91. However,
for large 7r systems in general and for general fullerenes
in particular, the application of graph theory has produced many interesting results [lo, 11, 21. Although
complete analytical solutions [12, 131 for the graph
eigenvalues of buckytubes, bucktorri and torroidal poly-

* Author for correspondence. e-mail: a h - 1 3Brediffmail.

com

hexes are known, analysis of their substructures is important also. Such substructure analyses on polynuclear
aromatic hydrocarbons have led to the concept of
molecular orbital functional groups [ 14, 151. Moreover
successive attachment of substructures under some specified rules leads to molecular groups having specific
characteristics [l 11. The polyphenanthrene belt as a substructure for building up modulo- 12 carbon cages was
dealt with by Klein e l al. [16]. The object of the present
paper is to obtain analytical forms of the eigenspectra
and characteristic polynomial of cylindrical Z-ring polyacene strips (2 = an integer > 2) that may be regarded
as a substructure of a convex polyhex. For this purpose
we have used McClelland's method of mirror plane fragmentation [17-191 and the well known eigenvalues of the
cycles C3, C4 and C5. An algorithm for reducing the size
of even cycles with vertex weights alternating as -h, h,
4,.
. . has been developed and utilized to obtain the
desired analytical forms of the eigenspectra of cylindrical Z-ring polyacene strips. A somewhat analogous
vertex alternation scheme was shown to be useful in the

Molecular Physics ISSN 00268976 print/ISSN 1362-3028 online 02003 Taylor & Francis Ltd

http://www.tandf.co.uk/journals
DOI: 10.1080/0026897021000054853

866

N. Bej et al.

case of conjugated and heteroconjugated systems [20]

and linear polyacenes [21].

2. Algorithm for reducing alternate vertex weighted

even cycles
Let G be an alternate even cycle having vertex weights
-h, h, - h , . . . and arbitrary edge weights kl,k 2 , . . . , k2,,
(figure 1). The vertices carrying weight h are labelled
consecutively as 1,2,3,. . . , n and those carrying weight
-h are labelled as n + 1, n 2 , . . . , 2n (figure 1). The
adjacency matrix of G then takes the form
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..

-h

I
I

I
I

\
\

I
I

h 0 0 ... 0

0 h 0 ... 0

'

0 0 h ... 0

'.

/
I
8

. .
0 0 0 ... h
.

A(G) =

B'

G
-h

...

-h

...

-h

...

... - h

Figure 1. Cycle with even number of vertices whose weights

. . . The edge weights are arbitrary.
alternate as h, -h, h, 4,.

where 0 means null matrix of proper size and A and A'

are respectively the adjacency matrices of the graphs G*
and Go (figure 2) whose vertex and edge weights are
given by

It is easy to verify that [A(G)I2 is block factored as

A

A'

where p is a walk of length 2 starting from i and ending

at j in the original graph G; wlp and wZpare the weights
of the two edges in the walk p. A self-loop is also to be

h 2 + k 2l + k 22

\
\

I
1

I
I

I
I

\
I

\
\
\
\

. - - -- - - -

I
I

'

G*

I
I

I
I

\
\

I
I

- 4

Go

Figure 2. Disjoint pair of graphs obtained by squaring the graph in figure 1.

Eigenspectra of cylindrical strips containing hexagons

considered in the walk. Thus, for (A)ll there are the
following three walks of length 2:
1-1-1

ki

1 -(n+

1)

kZ.

ki

k2n

1-2n-1

Therefore the vertex weight at 1 in G is

( A ) , l = h2 k: kin. In G there is only one walk of
length 2 in going from 1 to 2:
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+ +

kl

1- ( n +

1)

k2

This makes klkz the edge weight between 1,2 in G. All

vertex and edge weights in the reduced graphs G and Go
have been calculated similarly and are shown in figure 2.

867

3. Analytical forms of eigenspectra of cylindrical

polyacene strips containing 2 fused rings
3.1. Case 1 . When Z is an integer greater than unity
McClellands method of mirror plane fragmentation
[17-191 gives from such a graph (GI,
figure 3) two fragments G t and G;. When their vertex weights are
increased by -0.5 and +0.5, respectively (which is
equivalent to a diagonal shifting of their adjacency
(h0.5)
matrices), one obtains the graph C,, , the desired
even cycle with vertex weights alternating as 0.5, -0.5,
0.5, -0.5,. . . and each edge weight being unity.
Squaring C F ) by the present algorithm one obtains
two identical reduced graphs CI: (2.25) and
(2.25)
where each vertex weight is 2.25 and each edge weight
is unity. Diagonal shifting by -2.25 then gives Cz (an
unweighted cycle with Z vertices) whose eigenvalues are
well known [22]:

1
I

I
1

I
cz

Figure 3. Scheme for obtaining the cycle C, from a cylindrical polyacene strip with 2 fused rings.

N. Bej et al.

868
Aj(Cz) = 2cos(27rj/Z)

j = 1 , 2 , 3 , .. . , Z .

(4)

The entire scheme is described in figure 3. Tracing back

from the bottom of figure 3 one obtains the eigenspectrum of G I in the closed form
{Aj(G1)} = fJ[2cos(27rj/Z)

+ 2.251 * 0.5,

{Aj(Gl)} = [2.25 & J(2 f J(2 & . .. & (J2

(5)

withj= 1,2,3,..., Z.

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C5.Hence following the scheme shown in figure 3, the

eigenspectrum of GI with 2"p fused hexagons is the
closed form

+ r p ) ) ..
(7)

f 0.5,

where n is the number of surd signs required within the

square bracket.

3.2. Case 2. When Z is even and has the form 2" p ,

where p = 1 , 2 or 3 and n is an integer
The eigenspectrum of the unweighted even cycle Cz of
this type is known [23] to be given by

(6)

{Aj(Cz)}= f J ( 2 f J ( 2 * . . . f J ( 2 + r p ) ) . . . ) ,

where the number of surds required is n and r3, r4 and rs

are, respectively, the eigenvalues of the cycles C3,C4 and
21 rings

Characteritic polynomials of cylindrical polyacene

strips containing 2" fused rings
Mirror plane fragmentation of the first four strips of
this type are shown in figure 4. From these it is obvious
that the characteristic polynomials (CP) of such strips
obey the recurrence relation
4.

()-[T"i
v

42

f2

tront

back

bick

tr ont

23 rincls

+!-

+!-

back

trdnt

pqE51(s1
Figure 4. Mirror plane fragmentation of some 2"-ring cylindrical polyacene strips.

Eigenspectra of cylindrical strips containing hexagons

869

Figure 5 . Common mirror plane fragmentation G, of a 2"-ring cylindrical polyacene strip and its further factorization.

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Table 1. Calculation off(x), i.e., CP of the weighted linear chain L8 with vertex weights alternating as 0 , 1 , 0 , 1 , . . , the last edge
weight being 42.
Lo :

hi Lo:

L,:
h2L1:
-(1)2Lo:

L2:
h3L2:
-(1)2L1:

L3 :
h4L3:
-( 1yL2:

L4 :
h5L4:
-(1)2L3:

Ls :
h6L5:
-( 1)2L4:

L6 :
h7L6:
-(1)2L5:

L7:
hgL7:
-(J2)2Ls:

L8 :

0
1

0
-1

1
0

-1
0
-1

0
0

1
1

-2

0
-2
-1

1
-1

0
1

-3

1
0

-1

0
-1

-3
2

-4
-3

-1

-2

3
-4
2

0
3
3

-2
0
-1

-9
0
-2

-1
0

6
0
4

-3

-3

-11

10

-4

3
-2

-3

-11

10

-6

18

-2

0
-4
- 12

0
2

-2

- 20

-3

32

- 16

2
0
2

1
3

-2

f(x) = x8 - 4x7 - 2x6 + 20xs - 3x4 - 32x3 + 4x2 + 16x + 2

where cp(x) is the CP of a graph (G,) of the type shown

in figure 5. On factorization as shown in figure (9,p(x)
turns out to be expressible as

CPb)= f ( x ) f(-x),

(9)

wheref(x) is the CP of a linear chain with vertex weights

alternating as 0,1,0,1,. . . and only the last edge is
weighted by a factor of d2; the number of vertices

-1

required in this chain corresponding to a 2"-ring cylindrical strip with (n 2 2) is 2"-'. An actual expression for
f ( x ) may be constructed using a scheme developed
recently [24]. One sample calculation off(x) for a 24ring strip is shown in table 1. It may be noted thatf(x)
corresponds to the (+) side McClelland fragment and
the CP of the (-) side fragment, calculated by the
scheme proposed in [24], is indeedf(-x). CPs of strips
containing odd numbers of rings also may be obtained
by a factorization procedure as used in this work. Some
results are shown table 2.

870

Eigenspectra of cylindrical strips containing hexagons

Table 2. Characteristic polynomials of some cylindrical strips with 2"( 2 2) rings and
3n rings.
Number of rings

Characteristic polynomial
(CP), = x 2 ( 2 - 1)(x2 - x - 4 ) ( 2 + x - 4)
(CP), = (CP),(2- x - 2)2(x2 x - 2)2
(cP), = ( C P ) , ( ~
-~2x3 - 3 2 4x 2)2(x4 2x3 - 3 2 - 4x + 212
(CP), = (CP), lf(.Y(-X)l2
wheref(x) = x8 - 4x7 - 2x6 20x5 - 3x4 - 32x3 + 4x2 + 16x + 2

2
4
8

+
+

+ +
+

16

(2- x - l)(x2 + x - 1)(x2 - x - 4 ) ( 2 + x - 4)(x4 - 3x2 + 1)

3
6

Y(x)x2(x2

1)(x2 - x

3)2(x2

+x

3)2

Downloaded by [The University of Manchester Library] at 03:55 11 October 2014

where Y ( x ) is the CP of the strip with 3 rings

5. Conclusion
Subspectrality of graphs has long been an interesting
field of study [25, 261, and has led to significant conclusions in the context of ?r electron networks [2, 11, 14, 151.
In the present work strong subspectrality has been
shown among 2"-ring cylindrical polyacene strips.
Thus, the eigenspectrum of a 2"-'-ring strip is contained
entirely in that of a 2"-ring strip since (CP),-, is a factor
of (CP),; this is the case with 3- and 6-ring strips. It is
further observed that irrespective of whether Z is even
or odd (x2- x - 4) and (x2 + x - 4) are two common
factors of the CPs of all cylindrical strips, yielding the
four common eigenvalues ( f l f d17)/2. Also, for all
even-Z strips x2(x2 - 1) is a common factor, yielding
the common eigenvalues 0, 0, f1.
Financial assistance by the UGC, New Delhi,
extended through the DSA project in Chemistry, is
gratefully acknowledged.
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