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Structural Chemistry, Vol. 14, No. 5, October 2003 (°

C 2003)

Density Functional Tight-Binding Studies

of Carbon Nanotube Structures

Zenaida Peralta-Inga,1,2 Sylke Boyd,1 Jane S. Murray,1

Charles J. O’Connor,1,2 and Peter Politzer1–3

Received March 23, 2002; accepted April 8, 2002

A density functional tight-binding self-consistent charge approach has been used to study the struc-
tures and elastic properties of nine model carbon nanotubes of different helicities and diameters
between 5.5 and 10.8 A. The systems contain from 112 to 268 atoms and were optimized under
periodic boundary conditions in the axial direction. Both the carbon networks and the overall tube di-
mensions were optimized. Most of the C C bond lengths are slightly lengthened relative to graphene
(two-dimensional graphite); the others remain essentially the same or are shorter. There is overall
a longitudinal compression of the tube. The strain energy per atom, relative to graphene, varies in-
versely with the square of the tube radius. The Young’s moduli decrease with increasing radius but do
not depend upon chirality. The Poisson ratios are nearly constant. The consequences of removing an
electron from each system were also investigated. In most instances, the tube dimensions were little
affected; in only a few cases is there a change in length or radius (positive or negative) as large as
0.10%. The Young’s moduli remain the same as for the neutral systems, but the Poisson ratios tend
to increase for metals and semimetals and to decrease for semiconductors.

KEY WORDS: Carbon nanotubes; structural properties; density functional tight-binding calculations
(DFTB-SCC).

INTRODUCTION A single-walled carbon nanotube can be viewed as

Carbon nanotubes, first reported by Iijima [1], con-
tinue to be of considerable and increasing interest to the
condensed-matter and materials research communities.
One indication of this is the frequency with which the
field has been reviewed in recent years [2–8]. Nanotubes
present themselves in a variety of structural forms, which
give rise to remarkable mechanical and electronic proper-
ties. For example, they have high levels of tensile strength
[9–12], yet are very elastic and can withstand considerable
(reversible) bending, twisting, and deformation [10, 13–
15]. Depending upon the details of their structures, they
range from metallic to semiconducting in nature [16–24].
1 Department of Chemistry, University of New Orleans, New Orleans,
Louisiana 70148.
2 Advanced Materials Research Institute, University of New Orleans,
the result of rolling up a two-dimensional layer of graphite
(“graphene”) [3, 5, 8], producing a tubular structure. The
direction in which this rolling up is performed is specified
by a vector c, defined in terms of the lattice vectors a1 and
a2 (Fig. 1),
c = na1 + ma2 ≡ (n, m) (1)
and the nanotube is commonly labeled by means of the
integer indices (n, m). The vector c links points that are
superimposed in forming the tube, which, therefore, has
circumference |c|; its axis is along T, which, together with
c, defines the unit cell of the structure. Each set of indices
denotes a tube of different diameter and helicity; Fig. 1
shows the characteristic vectors c for some examples. In
general, the systems (n, m) are chiral; the only excep-
tions are (n, n), denoted “armchair,” and (n, 0), “zigzag.”

New Orleans, Louisiana 70148.

(Because of the hexagonal symmetry of graphene, only
3 To whom correspondence should be addressed; email: ppolitze@ the cases 0 < |m| < n need be considered; thus (0, n) is
uno.edu equivalent to (n, 0).) The chiral angle θ is that between

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Fig. 1. Diagram showing scheme used to describe nanotubes. The indices
(n, m) would indicate the tube with axis parallel to T that is formed by
rolling up the graphene sheet in the direction of the vector c = na1 +
ma2 ≡ (n, m), where a1 and a2 are the lattice vectors. The magnitude of
c would be the circumference of the tube; T and c define the unit cell. For
the vector c in this figure, (n, m) = (4, 2). For illustrative purposes, the
vectors characterizing three other nanotubes—(4, 0), (3, 3), and (0, 3)—
are also shown.
a1 and c; its range is given by 0◦ ≤ |θ| ≤ 30◦ , where the
two extrema correspond to the achiral zigzag (θ = 0◦ )
and armchair (θ = 30◦ ) structures. The chiral angle can
be evaluated for each (n, m) via Eq. (2) [3, 5]:
√ in the electronic density, and a self-consistent redistribu-
m 3
tan θ = (2)
2n + m
Single-walled nanotubes frequently assemble into
bundles of parallel tubes (“ropes”). Another structural pos-
sibility is multiwalled systems, which are composed of
several coaxial tubes.
It was predicted theoretically [16–19] and confirmed
experimentally [20–22, 24] that single-walled carbon nan-
otubes can be metallic, semimetallic, or semiconducting,
depending upon their helicities and diameters. Those hav-
ing n = m are metallic, those for which (n − m)/3 is a
nonzero integer are semimetallic (i.e., small-gap semi-
conductors), and the rest are larger-gap semiconductors.
This raises the interesting possibility of creating metal-
semiconductor junctions by joining tubes with different
helicities [25, 26].
Baughman et al. [27] suggested that bundles of
single-walled nanotubes can act as nano actuators, due
to their large strain response to external charging. They
showed that when a voltage is introduced between two
Peralta-Inga, Boyd, Murray, O’Connor, and Politzer
carbon nanotube electrodes, both of them elongate, but to
different extents, producing a curvature in the electrode
system. It was suggested that this could be the basis for
an electromechanical actuator that would provide a very
high work density.
In the present work, we have used a computational
procedure to investigate the structures and several prop-
erties of a group of carbon nanotubes with various he-
licities. Specifically, we present geometries, strain ener-
gies, Young’s moduli, and Poisson ratios. The size of
the systems studied is limited primarily by computational
resources. We have to limit ourselves to high-symmetry
low-index tubes. However, the properties investigated are
found to depend more on the tube radius than on the chi-
rality. The variation of the mechanical properties with re-
spect to increasing tube radius allows conclusions about
larger radii, even extrapolation to graphite. We have also
examined the effects of removing an electron, to impose
an overall positive charge on the system. The results are
inconclusive with respect to geometric and mechanical
properties, since we are working at the very limit of the
method used. However, we find them interesting enough,
for an initial approach, to include in the discussion.
PROCEDURE
We used a density functional tight-binding approach
(DFTB), with a minimal valence basis set of Slater-type
orbitals [31, 32]. It involves a second-order expansion of
the Kohn–Sham total energy, with respect to fluctuations
tion of atomic charges (SCC). Our choice of method was
guided by computational efficiency, availability, and the
possibility of modeling periodic systems. It is particularly
relevant that the DFTB technique has been applied suc-
cessfully to a variety of carbon systems (among others),
including amorphous state [28], C60 [29], and diamond
[30]. The DFTB-SCC procedure allows the treatment of
systems with about 200 atoms under periodic boundary
conditions. The time investment for one energy calcula-
tion on a Compaq XP1000 for a tube with 224 atoms is
about 1.5 min.
The limitations of DFTB lie in its neglect of exchange
and correlation effects, as well as its restriction to the 0
point of the Brillouin zone. The latter factor affects our
understanding of the electronic band structure of the nan-
otubes, since the semiconducting/metallic character stems
from π–π ∗ interactions at the K points with respect to
graphene. A thorough discussion of this point from ge-
ometry considerations can be found in Odom et al. [8].
Although the shape of the valence band in the electronic
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Density Functional Tight-Binding Studies of Carbon Nanotubes 433

density of states is, in general, well described, the HOMO–
LUMO gap is usually overestimated. This renders the
method unsuitable for the study of negatively charged
tubes. We did, however, examine systems from which one
electron had been removed.
Each model tube was produced by rolling up a
graphene sheet [3, 5]. Periodic boundary conditions were
applied in the direction of the tube axis, thus effectively
providing for infinite length and avoiding the need to sat-
isfy unfilled valencies at the ends. In some cases, as for the
highly symmetric armchair and zigzag tubes, we used an
integer multiple of the basic periodicity length to achieve
real-space dimensions sufficient to diminish interference
with the periodic boundary conditions. Other tubes, e.g.
(7, 3), possess a periodicity length of 75.45 A, which
would require at least 632 atoms. Such systems are in-
accessible to our computational resources.
A conjugate gradient technique, which includes a
minimum residual force as the cutoff criterion, was used to
optimize the carbon network geometry. This was done in
several stages, in which the system was expanded or com-
pressed by up to 10% along the tube axis; the resulting
energies were fit to a parabolic curve (Fig. 2). The final
minimum total energy then corresponds to having opti-
mized the overall tube dimensions as well as the carbon
network.
This procedure provides us with not only the energy
of the optimum structure but also with considerable in-
formation about the dynamic behavior of the tube and al-
lows us to calculate two of its elastic properties: Young’s

Fig. 2. Top, energy per atom relative to graphene vs. tube length for the (7, 1) model. The minimum
indicates the strain energy per carbon atom, as well as the equilibrium length L 0 . Bottom, tube radius
vs. tube length for the (7, 1) model. The equilibrium radius R0 is indicated.
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434 Peralta-Inga, Boyd, Murray, O’Connor, and Politzer

Table I. Properties of Neutral Model Systemsa

(n, m) Type Radius, |c|/(2π ) Chiral angle Model length Number of carbons

(7, 0) Zigzag 2.73 0.0 17.1 112

(7, 1) Chiral 2.95 6.6 21.4 152
(7, 2) Chiral 3.19 12.2 34.8 268
(7, 4) Chiral 3.76 21.1 13.7 124
(7, 7) Armchair 4.73 30.0 10.0 168
(8, 0) Zigzag 3.12 0.0 17.1 128
(8, 2) Chiral 3.58 10.9 13.0 112
(8, 4) Chiral 4.13 19.1 22.5 224
(8, 8) Armchair 5.41 30.0 10.0 192
a Distances, Angstroms; angles, degrees.

modulus, Y , which is a measure of longitudinal elasticity, 1R/R0

σ =− (4)
and the Poisson ratio, σ , which relates transverse to lon- 1L/L 0
gitudinal strain, in response to a given stress. These are
1L and 1R are the changes in the tube’s equilibrium
given by Eqs. (3) and (4) [11, 33]:
length and radius, L 0 and R0 , in response to a force F
F/A applied against the cross-sectional area A. We determined
Y = (3) Y from the parabolic E vs. L relationship, as shall be
1L/L 0

Fig. 3. Structures of optimized neutral (7, m) model systems. Colors of bonds indicate relative lengths: black < gray < white.
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Density Functional Tight-Binding Studies of Carbon Nanotubes 435

discussed in the next section. To evaluate σ , we used the
slope of the linear R(L) function (Fig. 2).
RESULTS AND DISCUSSION
Neutral Systems
The model nanotubes that are included in this work
are listed in Table I and shown in Figs. 3 and 4. Their radii
were determined from the indices (n, m) and the lattice
vectors using formulas given by Saito et al. [3] and by
Harris [5]; the chiral angles were calculated with Eq. (2).
In graphene (two-dimensional graphite), all C C
bonds are equivalent, with a DFTB-SCC optimized length
of 1.426 Å(vs. the experimental 1.420 Å in graphite [34]).
In contrast, the nanotubes show a variety of C C bond
lengths, as can be seen in Figs. 3 and 4. Most of the bonds
in each tube are slightly stretched, relative to graphene, but

Fig. 4. Structures of optimized neutral (8, m) model systems. Colors of bonds indicate relative lengths: black < gray < white.
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Fig. 5. Bond length distributions in optimized neutral (7, m) model systems. The optimized C
some are essentially unchanged or shortened by a small
amount. The actual distributions of bond lengths, given in
Figs. 5 and 6, show that they fall into two or three groups
for each tube. For most of the systems, the more transverse
bonds are lengthened, while the more longitudinal remain
about the same or are shorter. In three instances, however,
the reverse occurs (see Figs. 3–6); these are the (7, 7),
(8, 4), and (8, 8). Two of these tubes are of the armchair
type, while the (8, 4) is approaching it. We are currently
investigating this indication that a key factor may be the
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Peralta-Inga, Boyd, Murray, O’Connor, and Politzer
C distance in graphene is 1.426 A.
orientation of the carbon sp2 hybrid orbitals with respect to
the tube axis. The net effect of the strain associated with
the tubular structure is an overall decrease in length for
each tube, by about 0.8%, compared to simply rolled-up
graphene. The radii increase in some cases; it decreases
in others.
Another measure of this strain, which also reflects the
distortion of each carbon from sp2 hybridization, is the in-
crease in energy per atom over that in graphene. This is
shown for each set of indices (n, m) in Fig. 7; the strain
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Density Functional Tight-Binding Studies of Carbon Nanotubes
Fig. 6. Bond length distributions in optimized neutral (8, m) model systems. The optimized C
energy decreases with increasing tube radius, in good
agreement with the prediction from continuum elastic the-
ory, E str = C/r 2 [3, 36], in which C depends upon the
Young’s modulus and structural properties of the tube. A
least-squares fit of our data yields C = 1.99 eV Å2 /atom,
which is quite similar to the values reported in earlier work
[35–38], ranging from 2.00 to 2.16 eV Å2 /atom.
We used two approaches to compute Young’s mod-
ulus, which is a measure of tensile strength. Both involve
the parabolic E vs. L relationship, E = aL2 + bL + c.
Replacing F/1L in Eq. (3) by 2a(= d 2 E/dL2 ) and L 0
by −b/2a (found by setting dE/dL = 0) gives Y1 =
−b/(π R02 ). Alternatively, inserting the strain energy ex-
pression E str = C/R02 leads to Y2 = −(bE str )/πC. The
second expression uses the C parameter that reflects all
of the tubes. However, no assumption about the effective
cross-sectional area of the tube has to be made. The two ap-
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437
C distance in graphene is 1.426 A.
proaches were found to yield very similar values (Fig. 8).
The magnitudes gradually diminish as the radius of the
tube becomes larger. The Young’s modulus of graphene
has been estimated to be about 1.2 TPa [11, 39], while the
experimental value for graphite is 1.06 TPa [3, 35]. Thus,
the decrease that we observe is consistent with graphene
being the limiting case of a nanotube as its radius in-
creases. We find no significant dependence upon chirality.
Our results are within the rather large range encompassed
by previous theoretical [11, 35, 39–42] and experimental
[9, 10, 43–45] studies, some of which did not find a ra-
dial dependence. Sanchez-Portal et al. [35] have discussed
possible reasons for discrepancies.
The Poisson ratio describes the response of the radius
to a length dilation. The values were obtained by averaging
over the expansion and compression steps in the optimiza-
tion processes. As shown in Fig. 9, most of them are in the
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438
Fig. 7. Strain energy per atom vs. tube radius for neutral systems.
neighborhood of 0.27, regardless of the radius or the chiral
angle. This is consistent with Hernandez et al. [39] and Lu
[42], but is higher than was found by Van Lier et al. [11],
Sanchez-Portal et al. [35], and Yakobson et al. [40, 41].
All agree that σ is independent of the tube radius.
Positively Charged Systems
The positively charged model nanotubes were pro-
duced by removing one electron from the neutral analogs.
The same geometry optimization procedure was carried
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Peralta-Inga, Boyd, Murray, O’Connor, and Politzer
out, leading to the bond length distributions shown in
Figs. 10 and 11. The groups now cover wider ranges than
for the neutral systems, the most extreme example being
the (7, 2), which has at least one bond with every length
between 1.423 and 1.447 Å. (We are studying this tube fur-
ther, by higher-level methods.) The majority of the bonds
are again slightly longer than in graphene.
In Table II are presented the percentage changes in
tube dimensions that accompany the loss of an electron.
Most of the changes are rather small and can be consid-
ered to be within the error bars of the study. In only four
cases is there an increase or decrease as large as 0.10%.
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Density Functional Tight-Binding Studies of Carbon Nanotubes 439

Fig. 8. Young’s modulus vs. tube radius, for both neutral and positively charged systems. Results for both calculations of Y are
included (see text).

Our results suggest that the elongation upon charging that
was observed by Baughman et al. [27] may not be a uni-
versal feature of carbon nanotubes, but rather may depend
upon their chiralities and other physical factors. They used
bundles of tubes that were believed to have individual di-
ameters of 12 to 14 Å, which is larger than any included
in our study (Table I).
Figure 8 shows that Young’s modulus is essentially
unaffected by the loss of an electron. The Poisson ratio, on
the other hand, increases in some instances and decreases
in others (Fig. 9). In general, the metallic and semimetallic
systems are in the former category, while the semiconduc-
tors are in the latter.
SUMMARY
Our DFTB-SCC analysis of a series of model car-
bon nanotubes with various helicities and diameters has
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440 Peralta-Inga, Boyd, Murray, O’Connor, and Politzer

Fig. 9. Poisson ratio vs. tube radius (top) and chiral angle (bottom). Data for both neutral and positively charged systems are
included.
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Density Functional Tight-Binding Studies of Carbon Nanotubes
Fig. 10. Bond length distributions in optimized positively charged (7, m) model systems. The optimized C C distance in graphene is 1.426 A.
brought out the following points:
1. Most of the optimized C C bond lengths are
slightly longer than in graphene. The orientation
of the carbon sp2 orbitals with respect to the tube
axis appears to be an important factor in deter-
mining whether there is lengthening, shortening
or no change. Overall, the strain associated with
the tubular structure causes about a 0.8% decrease
in the length of the tube.
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441
2. The strain energy per atom, relative to gra-
phene, diminishes with tube radius in accor-
dance with E str = C/r 2 , where C = 1.99 eV Å2 /
atom.
3. The tensile strengths, as measured by Young’s
modulus, are greater than for graphene, but grad-
ually decrease as the radius increases. They
are independent of chirality. The Poisson ratios
are nearly constant, perhaps becoming slightly
smaller with larger radii.
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442 Peralta-Inga, Boyd, Murray, O’Connor, and Politzer

Fig. 11. Bond length distributions in optimized positively charged (8, m) model systems. The optimized C C distance in graphene is 1.426 A.

4. The loss of an electron to form a positively negative, as much as 0.10%. The Young’s moduli
charged system usually has little effect upon over- are unaffected, but the Poisson ratio tends to in-
all tube dimensions; in only a few instances is the crease for metals and semimetals and decrease for
change in length or radius, whether positive or semiconductors.

ACKNOWLEDGMENTS
Table II. Changes in Overall Dimensions in Going from Neutral to
Positively Charged Systems
We thank Dr. Kevin Boyd for the graphics software,
Percentage change Percentage change Dr. Th. Frauenheim for the DFTB-SCC code, and the ref-
(n, m) in length in radius eree for very constructive comments. We appreciate the
(7, 0) −0.095 +0.049 support provided by the Advanced Materials Research In-
(7, 1) −0.054 −0.033 stitute through DARPA Grant No. MDA 972-97-1-0003.
(7, 2) +0.099 −0.026
(7, 4) −0.018 −0.043
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