Computational Materials Science 72 (2013) 4248

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Computational Materials Science

journal homepage: www.elsevier.com/locate/commatsci

Numerical modeling of eigenmodes and eigenfrequencies

of single- and multi-walled carbon nanotubes under the inuence
of atomic defects
Ali Ghavamian , Andreas chsner
Department of Solid Mechanics and Design, Faculty of Mechanical Engineering, Universiti Teknologi Malaysia UTM, 81310 UTM Skudai, Johor, Malaysia

a r t i c l e i n f o a b s t r a c t

Article history: Carbon nanotubes were simulated based on the nite element method from single to 5-walled ones in
Received 17 December 2012 their perfect form. Their natural frequencies were obtained analytically and through a nite element
Accepted 6 February 2013 approach and compared with each other. In the next step, three most likely and randomly scattered
Available online 8 March 2013
defects (Si-doping, carbon vacancy and perturbation) of different amounts were introduced to the perfect
models and their vibrational behavior and the inuence of these defects on the vibrational stability of car-
Keywords: bon nanotubes were investigated. According to the results, existence and development of any type of
Finite element method
defects in the structure of carbon nanotubes results in a reduction in the natural frequency and vibra-
Carbon nanotube
Defect
tional stability of the carbon nanotubes. These reductions were also expressed by simple general relations
Doping that predict and realistically judge the inuence of the defects on the vibrational stability of carbon
Natural frequency nanotubes.
Vibration 2013 Elsevier B.V. All rights reserved.

1. Introduction when SWCNTs are under clampedfree, clampedclamped, sim-

A developing universal attention has been attracted by carbon
nanotunes (CNTs) because of their prominent mechanical and
physical properties such as lightness and high strength since their
discovery by Iijima in 1991 [1,2]. These outstanding characteristics
have introduced a high potential for their application in various
elds of material science, nano-industry as either stand-alone
nanomaterials or reinforced composites materials [3].
Among all the applied methods of experimental and computa-
tional methods of investigating the mechanical properties of CNTs,
the nite element method (FEM) has earned a wide spread popu-
larity [4]. Beside other mechanical properties of CNTs, their vibra-
tional properties have been of a great importance, particularly
because of their application in NEMS devices [5].
A structural mechanics approach using the ABAQUS software
was employed by Parvaneh and Shariati to investigate vibrational
stability of ideal and defective single walled carbon nanotubes
(SWCNTs). They reported that the natural frequency is not affected
by vacancies signicantly when they are sufciently long while for
short CNTs, this inuence is much greater and considerable [5]. Lee
et al. used a continuum mechanics approach to evaluate the funda-
mental natural frequency of SWCNTs. According to their results,
the fundamental natural frequencies varied between 7 and
300 GHz, 40 and 1700 GHz, 20 and 800 GHz, and 20 and 800 GHz
Corresponding author. Tel.: +60 7 55 34766; fax: +60 7 55 66159.
E-mail addresses: Alighavamian@yahoo.com (A. Ghavamian), Andreas.oechs-
ner@gmail.com (A. chsner).
ply-supported, and freefree boundary conditions, respectively [6].
A study on the vibrational properties of zigzag double-walled
carbon nanotubes (DWCNTs) was performed by Fan and Liu. After
simulation of DWCNTs, they investigated the natural frequency of
the models analytically and also though FEM. As it revealed from
analytical and FEM results which were in a good agreement, the
presented values for natural frequencies of zigzag DWCNTs was
in the rage of 25 and 250 GHz [7]. L et al. analyzed the dynamic
characteristics of SWCNTs by applying a modied molecular struc-
tural mechanics method. The obtained the natural frequency of
SWCNTs in the range of 10 and 60 GHz [8].
Ansari and Sahmani used nonlocal theories such as the EulerBer-
noulli beam theory (EBT), Timoshenko beam theory (TBT), and Reddy
beam theory (RBT) to consider the size-effects on the vibration anal-
ysis of SWCNTs. They obtained fundamental frequencies of armchair
SWCNTs in the range of 127.2 and 804.2 GHz and zigzag one between
9.2 and 1183.6 GHz under different boundary conditions [9].
A vibrational analysis was performed by Sakhaee-Pour et al. on
SWCNTs of different length based on the FEM. They investigated
different vibration modes and vibrational behavior of bridge and
cantilever SWCNTs with different side lengths and diameters,
modeled by 3D elastic beams and point masses. They obtained
the rst natural frequency of SWCNTs in the range of 2 and
476 GHz [10]. Chowdhury et al. used a molecular mechanics ap-
proach to evaluate vibrational properties of SWCNTs. They ac-
quired the rst natural frequencies of SWCNTs approximately
between 70 and 2400 GHz for different aspect ratios [11].

0927-0256/$ - see front matter 2013 Elsevier B.V. All rights reserved.
http://dx.doi.org/10.1016/j.commatsci.2013.02.002
 A. Ghavamian, A. chsner / Computational Materials Science 72 (2013) 4248 43

Hu et al. developed a continuum model based on the molecular
dynamics method for investigating the vibrational behavior of
SWCNTs by using a nonlocal beam model and nonlocal rod model.
They reported natural frequencies of SWCNTs in the range of 220
and 1450 GHz under different boundary conditions with the same
length [12] while Mir and Hosseini earned values of the natural fre-
quency of SWCNTs with different lengths between 0.0122 and
0.0448 GHz for zigzag SWCNTs and 0.0145 and 0.0764 GHz for
armchair ones, employing FEM [13].
A nite element method, using the software MSC.Marc, was em-
ployed by Rahmandoust and chsner for investigation of the
mechanical properties of perfect SWCNTs. According to their ana-
lytical and FEM results, the natural frequency of armchair and zig-
zag nanotubes had values about 23 GHz under cantilever boundary
condition [14].
2. Methodology
2.1. Atomic geometry and nite element method
Based on the similarity between CNT and graphene atomic
structure, a SWCNT is assumed to be a hollow cylinder which is
formed by rolling a graphene sheet into a cylinder. The atomic
geometry of SWCNTs is dened by the chiral or roll-up vector ~ Ch
and the chiral angle h. The chiral vector is expressed by two unit
vectors ~
a1 and ~ a2 and two integers m and n (steps along the unit
vectors) as it is presented by the following equation [2]:
~ boundary conditions is mostly evaluated to investigate the
C h n~
a1 m~
a2 ;
Based on the chiral vector or angle by which the sheet is rolled
into a cylinder, three congurations of CNTs (armchair, zigzag and
chiral) can be dened. If, in terms of chiral vector (m = n) or in
terms of chiral angle (h = 30) an armchair CNT is formed. A zigzag
CNT is constructed when, (h = 0) or (m = 0) and nally a chiral CNT
is obtained if (0 < h < 30) or (m n 0). For simulation of CNTs,
every SWCNT is formed by single rings, copied along the principal
axis of the SWCNT which are constructed of hexagonal unit cells,
each with six sides that represent a CC bond. The radius of a
SWCNT is calculated based on the following equation [2],
p
RCNT a0 m2 mn n2 =2p; 2
Multi-walled carbon nanotubes (MWCNTs) are made of two or
more SWCNTs with a non-covalent interlayer where van der Waals
forces are acting between walls. This weak force is expressed by
means of a LennardJones potential and represented by the follow-
ing equation [2],
F total 4e=r12r=r12 6r=r6  kDr 3
1
in which r = 0.3851 nm and e = 0.4396 kJ mol = 0.072997284 
1020 J are LennardJones parameters and the stiffness k is equal
to 0.24245 N/m [2]. Fig. 1 illustrates the construction process of
the simulation of DWCNTs.
2.2. Natural frequency and resonance
Natural or resonance frequency is the frequency of a vibrating
system at which the resonance phenomenon happens and the sys-
tem tends to oscillate at greater altitude. This quality that depends
on the geometry of the system as well as its mass and applied
1
vibrational behavior of a system. Eq. (4) denes the rst natural
frequency of the system under cantilever boundary conditions
[14],

Construction process of the simulation of DWCNTs

Armchair DWCNT

(a) (c) (e)

Zigzag DWCNT

(b) (d) (f)

Fig. 1. (a and b) Geometry of unit cells; (c and d) double rings; (e and f) DWCNTs [3].
44 A. Ghavamian, A. chsner / Computational Materials Science 72 (2013) 4248

Fig. 2. 1st10th modes of vibration of an armchair DWCNT.

Table 1
Simulated CNTs and their characteristics.

CNT CNT type Chirality (m, n) Length (nm) Outer radius (nm)
SWCNT Armchair (10, 10) 15.74 0.6783
Zigzag (14, 0) 15.62 0.5482
DWCNT Armchair (10, 10) (15, 15) 15.74 1.0175
Zigzag (14, 0) (23, 0) 15.62 0.9007
3-WCNT Armchair (10, 10) (15, 15) (20, 20) 15.74 1.3566
Zigzag (14, 0) (23, 0) (32, 0) 15.62 1.2532
4-WCNT Armchair (10, 10) (15, 15) (20, 20) (25, 25) 15.74 1.6958
Zigzag (14, 0) (23, 0) (32, 0) (41, 0) 15.62 1.6057
5-WCNT Armchair (10, 10) (15, 15) (20, 20) (25, 25) (30, 30) 15.74 2.0350
Zigzag (14, 0) (23, 0) (32, 0) (41, 0)(50, 0) 15.62 1.9582

q
f 3:5156=2p EI=mL  4 4 3. Results and discussion

where E, I, m and L are the Youngs modulus, the second moment of
area, the mass per unit length and the length of the SWCNT,
respectively.
Fig. 2 shows ten modes of vibration of an armchair DWCNT. I, in
Eq. (4), for a MWCNTs is calculated by the following equations:
X
n
ICNT Ii
i1
Ii pdi t4 di  t4 =64
where i, di and t are the number of SWCNTs in the structure of the
MWCNT, corresponding SWCNT diameter and the thickness of each
SWCNT, assumed to be equal to 0.34 nm respectively.
In this research, CNTs, from single to 5-walled whose character-
istics are listed in Table 1 were simulated in the nite element soft-
ware MSC.Marc and their natural frequencies obtained from FEM
were compared to analytical calculations given by Eq. (4). The ana-
lytical and FEM results show that the natural frequency of CNTs
varied in a high range, between 18 and 56 GHz. It can be seen in
Fig. 3 that by increasing the number of CNT walls, the natural fre-
5
quency and thus, vibrational stability of CNTs increases. The dia-
grams in Fig. 3 also show that perfect armchair CNTs are more
stable in their vibration because they have higher natural frequen-
6
cies than zigzag models. This trend, which follows a straight line,
can be approximated by the following equation:
F N Nw  a b 7
 A. Ghavamian, A. chsner / Computational Materials Science 72 (2013) 4248 45

Fig. 3. Natural frequency of CNTs versus number of CNT walls.

Fig. 4. Detailed view of the perfect and three defective forms of CNTs [3].

where FN is the natural frequency of the CNT, N w 1; 2; 3; . . . is the also dislocated for different percentages of the length of a CC
number of walls of CNT, a = 7.6972 0.490801 and bond in the 3D space, respectively, were introduced to the models.
b = 13.597 2.804931. Fig. 4 illustrates the perfect and different defective CNT structures.

3.1. Evaluation of natural frequencies of defective CNTs 3.2. Natural frequency of Si-doped CNTs

After investigation of natural frequencies of perfect MWCNTs, Since some of the carbon atoms were replaced with silicon, cor-
three most likely defects (Si-doping, carbon vacancy and perturba- responding CC bonds transform into SiC bonds with different
tion) in which a nite number of carbon atoms are randomly re- material and geometric properties. The geometric properties are
placed with silicon, removed from the structure of MWCNTs and assumed to remain the same but since the material properties
46 A. Ghavamian, A. chsner / Computational Materials Science 72 (2013) 4248

Fig. 5. Change in natural frequency of armchair CNTs in % versus percentage of Si-doping.

Fig. 6. Change in natural frequency of zigzag CNTs in % versus percentage of Si-doping.

Fig. 7. Change in natural frequency of armchair CNTs in % versus percentage of carbon vacancy.

make a considerable difference, they were separately calcu- bonds ESiC = 7.18327  106 N/nm and the mass density is equal
lated and distinguished. For example for CC bonds to 4.5189  1033 N s2/nm4 [2]. The results, illustrated in Figs. 5
ECC = 5.484  106 N/nm2 and the mass density (mass per vol- and 6, show that the existence and development of Si-doping
ume) has the value of 5.57891  1033 N s2/nm4 while for SiC in the structure of both armchair and zigzag CNTs lowers their
 A. Ghavamian, A. chsner / Computational Materials Science 72 (2013) 4248 47

Fig. 8. Change in natural frequency of zigzag CNTs in % versus percentage of carbon vacancy.

Fig. 9. Change in natural frequency of armchair CNTs in % versus percentage of perturbation.

Fig. 10. Change in natural frequency of zigzag CNTs in % versus percentage of perturbation.

natural frequency and vibrational stability. Accordingly, this reduc-
tion can be presented by the following equation:
C Nf a  p
where CNf is the change in natural frequency, p is the percentage of
the defect and a = 0.99801 0.073892.
3.3. Natural frequency of defective CNTs with carbon vacancy
The results shown in Figs. 7 and 8 also reveal that the existence
8
of vacant sites in the structure of CNTs leads to lower natural fre-
quencies and more vibrational instability. Similar to the inuence
of Si-doping, this reduction in natural frequency follows a linear
48 A. Ghavamian, A. chsner / Computational Materials Science 72 (2013) 4248
trend which is presented by Eq. (8) with a = 5.23645 0.292813
for SWCNTs and a = 3.25779 0.357346 for MWCNTs.
3.4. Natural frequency of perturbed CNTs
Similar to previous mentioned defects, perturbation also had a
decreasing inuence on the natural frequency of MWCNTs and
caused lower vibrational stability. As can be seen in Figs. 9 and
10, this decreasing trend in natural frequency of CNTs follows a
parabola which is dened by the following equation:
C Nf a  p b  p2
where CNf is the change in natural frequency, p is the percentage of
the defect and a = 0.01289 0.000832 and b = 0.0033
0.009755.
Analysing the results corresponding to defective CNTs reveals
the fact that among all three defects carbon vacancy and perturba-
tion had greatest and smallest effect on the natural frequency and
vibrational stability of the CNTs.
4. Conclusion
CNTs, from single to 5-walled ones, were numerically simulated
based on the nite element method. Their natural frequencies
showed a considerably high value and were numerically obtained
through FEM which were in good agreement with the results from
analytical calculations. The results showed that by increasing the
number of CNT walls, their natural frequencies increase which
means that the higher number of walls is, the more stable the
CNT becomes against vibration. The results also revealed that arm-
chair CNTs are slightly more stable than zigzag models in their
vibrations.
In the second phase of this study, three most likely defects (Si-
doping, carbon vacancy and perturbation) by which some impuri-
ties, vacant sites and general dislocation of all carbon atoms of the
CNT structure were randomly introduced to the models to investi-
gate the vibrational behavior of defective CNTs. The obtained re-
sults showed that the existence and development of any type of
defects in the structure of CNTs result in a lower natural frequency
and closer resonance and vibrational instability. It was also learned
that carbon vacancy affected and decreased the vibrational stabil-
ity more than the other two types of defects and perturbation had
the lowest inuence on the natural frequency of the CNTs. The
9 reduction trend in natural frequency of the models as a result of
defects was not the same for all types of defects. These decreasing
trends were straight lines for Si-doping and carbon vacancy while
perturbation followed a parabola.
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