Symmetry of Single-walled

Carbon Nanotubes
Outline
Part I (November 29)
Symmetry operations
Line groups

Part II (December 6)
Irreducible representations
Symmetry-based quantum numbers
Phonon symmetries


Construction of nanotubes


a
1
,

a
2
primitive lattice vectors of
graphene
Chiral vector:
c = n
1
a
1
+ n
2
a
2
n
1
,

n
2
integers: chiral numbers
Mirror lines:
"zig-zag line through the midpoint of
bonds
"armchair line through the atoms
Sixfold symmetry: 0 s u < 60
Construction of nanotubes


a
1
,

a
2
primitive lattice vectors of
graphene
Chiral vector:
c = n
1
a
1
+ n
2
a
2
n
1
,

n
2
integers: chiral numbers
Mirror lines:
"zig-zag line through the midpoint of
bonds
"armchair line through the atoms

Why "chiral" vector?


Chiral structure: no mirror symmetry
"left-handed" and "right-handed" versions
If c is not along a mirror line then the
structure is chiral
and 60 u pairs of chiral structures
It is enough to consider 0 s u s 30
n
1
> n
2
> 0

Discrete translational symmetry


The line perpendicular to the chiral vector
goes through a lattice point.
(For a general triangular lattice, this is
only true if cos (a
1
,a
2
)Z is rational. For
the hexagonal lattice cos (a
1
,a
2
)Z = .)
Period:


Space groups and line groups


Space group describes the symmetries of a crystal.
General element is an isometry:
(R | t ) , where R e O(3) orthogonal transformation (point symmetry: it has a fixed point)
t = n
1
a
1
+ n
2
a
2
+ n
3
a
3
e
3
T(3) (superscript: 3 generators, argument: in 3d space)
Line group describes the symmetries of nanotubes (or linear polymers, quasi-1d subunits
of crystals)
(R | t ) , where R e O(3)
t = n a

e
1
T(3) (1 generator in 3d space)



Point symmetries in line groups


C
n

Rotations about the principal axis


Let n be the greatest common divisor
of the chiral numbers n
1
and n
2
.
The number of lattice points (open
circles) along the chiral vector is n + 1.
Therefore there is a C
n
rotation (2t/n
angle) about the principal axis of the
line group.
Mirror planes and twofold rotations


Mirror planes only in achiral nanotubes
Twofold rotations in all nanotubes

Screw operations


All hexagons are equivalent in the
graphene plane and also in the
nanotubes
General lattice vector of graphene
corresponds to a screw operation in the
nanotube:
Combination of
rotation about the line axis
translation along the line axis

General form of screw operations






q number of carbon atoms in the unit cell
n greatest common divisor of the chiral numbers n
1
and n
2
a primitive translation in the line group (length of the unit cell)
Fr(x) fractional part of the number x
(x) Euler function
All nanotube line groups are non-symmorphic!
Nanotubes are single-orbit structures!
(Any atom can be obtained from any other atom by applying a symmetry operation
of the line group.)

Glide planes


Only in chiral nanotubes
Combination of reflexion to a plane
and a translation


Line groups and point groups of carbon
nanotubes






Chiral nanotubs:
Lq
p
22
Achiral nanotubes:
L2n
n
/mcm
Construction of point group P
G
of a line group G :
(R | t ) (R | 0 ) (This is not the group of point symmetries of the nanotube!)
Chiral nanotubs:
q22 (D
q
in Schnfliess notation)
Achiral nanotubes:
2n

/mmm (D
2nh
in Schnfliess notation)



Site symmetry of carbon atoms






Chiral nanotubs:
1 (C
1
) only identity operation leaves the carbon atom invariant
Achiral nanotubes:
m (C
1h
) there is a mirror plane through each carbon atom