Gr aph Theor et i c Appr oaches

t o At omi c Vi br at i ons i n
Ful l er enes
ERNESTO ESTRADA
Department of Mathematics & Statistics,
Department of Physics
Uni ver si t y of St r at hcl y de, Gl asgow
w w w .est r adal ab. or g
A f ul l er ene, by def i ni t i on, is a closed convex cage molecule
cont aining only hexagonal and pent agonal faces.
R. E. Smalley

m= 1

0 = + Lx x M

( ) x x x V
T

L
2

=
( 1)
( 2)

m= 1

Edge weight :
1
2
3
4
|
|
|
.
|

\
|




= =
3 1 1 1
1 2 1 0
1 1 3 1
1 0 1 2
A D L
( )

= x d x P x x x
i i i

2 2

= x d x P x x x x
j i j i

) (
.
2
exp
2
exp
2
1
|
.
|

\
|
=
|
.
|

\
|
=

=
+

y dy
y y y d Z
n
T

M
n
< =
2 1
0
( 3)
( 4)
( 5)
.
2
2
exp
~
2
2
2

=
=
+

=
|
.
|

\
|
=
n
n
y dy Z

0
1
=
( )
( )
.
~
2 8
2
2
exp
2
exp
~
2
2
2 2
3
2
2
2
2 2
2

= =

=
+

=
+

=
=
|
.
|

\
|
|
.
|

\
|

n
i
n n
i
n
i
n
i
U
Z
U
y dy y y U dy I

( 6)
( 7)
,
~
~
2
2
2

=
= =
n
i i
i i
U
Z
I
x x

( ) ( )
ii i
x
+
= L

1
2
+
L
( 8)
( 9)
Est rada, E., Hat ano, N. Chem. Phys. Let t . 486 2010, 166.
( )
ij
n
j i
j i
U U
x x
+
=
=
=

1
2
( 10)
Est rada, E., Hat ano, N. Chem. Phys. Let t . 486 2010, 166.
Est rada, E., Hat ano, N. Chem. Phys. Let t . 486 2010, 166.
Est rada, E., Hat ano, N. Chem. Phys. Let t . 486 2010, 166.
1
2
3
4
2 , 1

( ) ( ) ( )
2 , 1 2 , 2 1 , 1 2 , 1
2
+ + +
+ = L L L
( )

=
G V j
j i i
R
,
( )

= =
i
i
i j
j i
R G Kf
,
2
1
Klein, D. J. , Randi, M. J. Mat h. Chem. 12 ( 1993) 81.
( ) ( )
|
.
|

\
|
= =
+
n
Kf
R
n
x
i ii i
1
2
L
( ) ( )
|
.
|

\
|
+ + = =
+
2
2 1
2
1
n
Kf
R R
n
x x
j i ij ij j i
L
( ) ( )

=
+ =
E j i
ij j i
n
i
i i
n R R
n
R k
n
x V
, 1
2
1
2
1

( 11)
( 12)
( 13)
Est rada, E., Hat ano, N. Physica A. 389 2010, 3648.
( ) ( ) | | ( )
2 2 2
2
j i j i j i ij
x x x x x x = + =
( ) ( )
2
2
2
x n x n Kf
n
i i
i
= =

=
( ) ( ) ( ) ( ) | |

=
+ = + =
n
i
i i i i
x x n x x n R
1
2 2 2 2
( 14)
( 15)
( 16)
Est rada, E., Hat ano, N. Physica A. 389 2010, 3648.
A graph G is said t o have edge expansion ( K, ) if
( ) { } S v S u U v u E U S = , ,
Set of edges connect ing S t o it s
complement
( ) K S V S S S with ,
S
S
n S S

2 / :
min
S
S
j j
=
1
x
i
( )
2
=

2
i ( )

+

j
(i)
2

1

j
j =3
n

.
n

2 1
1
2 1
=
( 17)
Est rada, E. ; Hat ano, N. ; Mat amala, A. R. I n t he book : Mat hemat ics and
Topology of Fullerenes, A. Graovac; O. Ori; F. Cat aldo, Eds. ; Springer, 2010 t o
appear.
Among all graphs with n nodes, those having
good expansion display the smallest topological
displacements for their nodes.
x
i
( )
2
=
1
n

2
i ( )

+

j
(i)
2

1

j
j =3
n

|
\

|
.
|
i =1
n

=
1
n
1

+
1

1

j
j =3
n

|
\

|
.
|
.
Est rada, E. ; Hat ano, N. ; Mat amala, A. R. I n t he book : Mat hemat ics and
Topology of Fullerenes, A. Graovac; O. Ori; F. Cat aldo, Eds. ; Springer, 2010 t o
appear.
( ) ( )
2
,
2
1
2 2 2

s
s
s
s r
rs s r
s
s
x k A x x
m
p
H

+ =

dx
d
i
p
s

s
k
|
|
.
|

\
|
=
+
s s s
p
m
i
m x a

2
1

|
|
.
|

\
|
+ =

s s s
p
m
i
m x a

2
1

( 18)
( ) ( )
+ + +
+ + |
.
|

\
|
+ =

|
|
.
|

\
|
+ =


s s rs
s r
r r s s
s
s r
s rs r
s
s
s
a a A a a a a
x A x x
m
p
H

2 2
1

2 2

,
,
2

=
j
j
H H

( 19)
( 20)
( )
( ) 1

2

2 2
1


2 2
1

2 2
2
+ + + |
.
|

\
|
+ =
+ |
.
|

\
|
+
+ + +
+ +
j j j j j j j
j j j j j j
b b b b b b
b b b b H

( )
+ +

=
j
s
j j
a s b

( )

=
j
s
j j
a s b

| | ( ) ( ) | |
( ) ( )
( ) ( ) ,

,
,
jl l
s
j
rs l
s r
j
s r
s l r j j j
s s
s r
a s a r b b



= =
=
=

+ +
Eigenvect ors of H
( 21)
0 0
1
s
H
r s r rs
x e x
Z
x x G

. 0 0

H
e Z

( ) ( ) ( ) ( )
( ) ( )
( )
( ) ( ) ( )
( )
( )
(

+
(

+ =
=

|
|
.
|

\
|
+ =

+ +
i
j i
j j
j
j
j i
H
j
H
j jl l
l j
j
l l
i
H
j j l
l j
j rs
s r
Z
e b e b s r
Z
b b e b b s r
Z
G
i
j
i

1
2
exp 1
2
3
exp
1
0 0 0

0
1
0

0
1

,

( 22)
( 23)
( 24)
( ) ( ) ( ) .
j
e s r C e C G
j
j
j rs rs

= =
A
( ) ( )

= =
j
j
e e tr G EE Z

A
( ) | |

=
j
j r
j
e r x

2
( 25)
( 26)
( 27)
Est rada, E., Rodriguez-Velazquez, A. Phys. Rev. E 71 2005, 056103.
Est rada, E., Hat ano, N. Phys. Rev. E 77 2008, 036111.
Est rada, E., Hat ano, N. Chem. Phys. Let t 439 2007, 247.
1 A H =
A
A
B
C
B
C
P Q
Q
P
A cl assi cal mechani cs appr oach t o vi br at i ons i n mol ecul es
can be f or mul at ed on t he basi s of t he gener al i sed
Moor e- Penr ose i nver se of t he gr aph Lapl aci an.
A quant um mechani cs appr oach t o vi br at i ons i n mol ecul es
based on coupl ed har moni c osci l l at or s can be f or mul at ed
on t he basi s of t he ex ponent i al adj acency mat r i x of t he gr aph
r epr esent i ng t he mol ecul ar sy st em.
Bot h appr oaches gi ve i mpor t ant i nf or mat i on about t he
ener get i c and st abi l i t y of f ul l er ene i somer s, as w el l as
pr ovi de a t heor et i cal f r amew or k f or empi r i cal obser vat i ons
such as t he i sol at ed pent agon r ul e .
NAOMI CHI HATANO
Institute of Industrial Sciences
University of Tokyo
Japan
ADELI O R. MATAMALA
Department of Chemistry
University of Concepcion
Chile
PATRI CK W. FOWLER
Department of Chemistry
University of Sheffield
U.K.