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Computational Materials Science 82 (2014) 159164

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Computational Materials Science


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Structural and electronic properties of armchair (7, 7) carbon nanotubes using DFT
K. Gharbavi, H. Badehian
Department of Physics, Shahid Chamran University, Ahvaz, Iran

a r t i c l e

i n f o

a b s t r a c t
The density functional theory full-potential linearized augmented plane wave method with the Generalized Gradient Approximation (PBE-GGA & WC-GGA) and Local Density Approximation for the exchange correlation potential were applied to calculate the structural and electronic properties of armchair (7, 7) carbon nanotubes. Structural properties such as lattice constants, bulk modules, Youngs modulus, compressibility, bond lengths, mufn-tin radius and effective atomic charge were calculated. According to PBE-GGA, CAC bond lengths are equal to 1.429 and Youngs modulus is equal to 0.930 tetra Pascal being in good agreement with other studies. Band structure, density of states and electronic charge density were calculated. CNTs (7, 7) show a metallic behavior and the electron charge densities of CNTs (7, 7) conrm a covalent bond between two carbon atoms. Moreover, the effects of armchair CNTs chirality on the band gaps and Youngs modulus are illustrated which conrm the calculations. 2013 Elsevier B.V. All rights reserved.

Article history: Received 6 August 2013 Received in revised form 19 September 2013 Accepted 22 September 2013 Available online 20 October 2013 Keywords: Carbon nanotubes Density functional theory Electronic properties Structural properties

1. Introduction The use of carbon nanotubes in nanotechnology applications requires an understanding of their electronic and structural properties. Modeling and simulation are powerful methods to study the characteristics of nanomaterials and has a prominent place in the course of initial study of nanostructures properties. Since the discovery of carbon nanotubes (CNTs) in 1991 [1], because of the unique cylinder structure consisting of a graphene sheet, its electronic and structural properties have attracted many attentions [26]. The properties of CNTs are extremely dependent on tube geometry and knowing the structural properties of CNTs are particularly useful keys to determine their nature. Translational symmetry (with a screw axis) could affect the electronic structure and related properties in 1D systems on a cylindrical surface [7,8]. In the SWNTs, covalent functionalization breaks some C@C double bonds and leaving holes in the structure of the nanotube will alter some properties [9]. Many studies have revealed that CNTs have Youngs modulus on the order of tetra Pascal, with potential applications in ultrastrong composite materials and nanomechanical devices [1015]. Although many experimental [6,1627] and several theoretical studies [2833] have been conducted on both armchair and zigzag nanotubes to obtain their characteristic parameters with various methods, in this paper we calculate the structural and electronic properties of armchair (7, 7) carbon nanotubes by using a FP-LAPW approach based on rst-principles
Corresponding author. Tel.: +98 9177314414.
E-mail address: hojatbadehian@gmail.com (H. Badehian). 0927-0256/$ - see front matter 2013 Elsevier B.V. All rights reserved. http://dx.doi.org/10.1016/j.commatsci.2013.09.050

density functional theory, which to our knowledge has not been achieved, yet. 2. Carbon nanotubes Carbon nanotubes (CNTs) are from the fullerene structural family and Single Walled Nanotubes (SWNTs) can be supposed as long wrapped graphene sheets. Having a length to diameter ratio of about 1000, carbon nanotubes can be considered as one-dimensional structures [34]. A pair of integer indices (n, m) which called the chirality, represents the way the graphene sheet is wrapped. The n and m refer the number of unit vectors along two directions in the crystal lattice of graphene. If m = 0, the nanotubes are called zigzag, if n = m, the nanotubes are called armchair otherwise, they are called chiral [7]. Depending on the chirality of SWNTs, their band gap can vary and their electrical conductivity can show semiconducting or metallic behavior [35]. Basically, all armchair tubes are metallic. For an armchair tube, there always exist electronic states that cross the corner points of the rst Brillouin Zone (BZ), and therefore these nanotubes always show a metallic behavior [36]. Orbital hybridization can denote the nature of the bonding of a nanotube. Chemical bonding of each nanotube is composed of sp2 bonds. This bonding structure is stronger than the sp3 bonds and causes the molecules to have the unique strength. Nanotubes generally align themselves into ropes and held together by Van der Waals forces. Nanotubes can merge together under high pressure and changing some sp2 bonds to sp3 bonds [34]. Techniques have been utilized to produce nanotubes in sizeable quantities, are arc discharge [37], chemical vapor deposition (CVD) [38,39],

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laser ablation [40] and high pressure carbon monoxide (HiPCO) [41]. Atomic force microscopy (AFM) image of nanotube dispersion is shown in Fig. 1 [42]. There is no lattice constant to consider as CNT lattice parameters, so theoretically the model of super cell lattice constants should be enough to avoid articial tubetube interaction. Schematic view of electron orbitals (regions within the atom with highest probability of electrons existence) inside an armchair (7, 7) carbon nanotube is shown in Fig. 2 [18]. 3. The calculation method We have investigated the structural and electronic properties of armchair (7, 7) carbon nanotubes using density functional theory as implemented in the WIEN2k code. The calculations were done within the density functional theory (DFT) framework with Generalized Gradient Approximation (PBE-GGA & WC-GGA) and Local Density Approximation (LDA) for solving a KohnSham equation [4345]. In the FP-LAPW method, space is divided into two regions, spherical mufn-tins around the nuclei in which radial solutions of Schrodinger equation and their energy derivatives are used as basis functions, and an interstitial region between the mufntins (MT) in which the basis set consists of plane waves. The

calculations are fully self-consistent and there are no shape approximations for the charge density or potential. Core states are treated fully relativistically and valence and semi-core states are treated semi-relativistically (i.e. ignoring spinorbit coupling). In this method valence and core states origin energy have been separated, and the energy separating the valance state from the core state has been considered 10.0 Ry in order to reach energy Eigen values convergence. The wave functions in the interstitial region were expanded in plane waves with a cut-off Kmax = 5.5/RMT, where RMT indicates the smallest atomic mufn-tin sphere radius and Kmax provides the magnitude of the largest K vector in the plane wave expansion. The value of the parameter RKmax controls the size of the basis sets in these calculations. The other parameters are: Gmax = 12 and RMT(C) = 1.3 a.u. For partial waves in atomic spheres, maximum L value is 10 and for partial waves in non-mufn-tin calculations, maximum value of L is equal to 4. 4. Results 4.1. Structural properties Tetragonal unit cell was chosen for a CNT (7, 7) structure and zdirection was considered as the tube axis (Fig. 3). The total number of k-point in the rst Brillouin Zone (BZ) was taken to be equal to 200, and the k-point set mesh was 1 1 200. By the optimization of the lattice constants, with respect to the total energy, we found 9 vacuum for nanotube separation in the lateral directions being enough to avoid articial tubetube interaction. The calculations were performed for the tube arranged in array as shown in 2 2 2 repeated of single nanotube (Fig. 3). 4.1.1. Lattice constant and bulk modulus Avoiding articial tubetube interaction, carbon nanotube arrays have nanoscale dimensions. In this work, the structural parameters of a CNT (7, 7) were simulated calculating the total energy by modifying the lattice parameters. The energy vs. volume curve is shown in Fig. 4. The theoretical lattice constant and bulk modulus were calculated using Murnaghan equation of state to t the theoretical electronic ground state energy [46]:

2 B0 V 0 6 V EV E0 0 4 V0 B
Fig. 1. AFM image of the nanotube dispersion [42].

 1B0
V V0

3 B0 7 5 B0 1

where E(V) is the ground state energy with the unit cell volume V, V0 is the equilibrium volume at zero pressure, B is the bulk modulus, B0 @ B=@ P (at P = 0 and constant temperature) is the rst derivation of B respect to the pressure. The bulk modulus denotes the hardness of the structure and the inverse of bulk module considered as the compressibility of the structure. As the bulk modulus increases (decreases), the crystal hardness will increase (decreases). Condensation of volume is dened by equation [46]:

KV

1 dV V 0 dP

Fig. 2. Schematic view of electron orbitals inside an armchair (7, 7) carbon nanotube [18].

V0 is the unit cell volume at zero pressure. The bulk modulus, B, and the rst derivation of B respect to the pressure, B0 , were calculated by tting the Murnaghan equation of state respect to the total energies vs. lattice constant (a) and results are compared with other theoretical and experimental studies of a CNT (7, 7) in Table 1. Comparatively, the lattice constant of a CNT (7, 7) using PBEGGA approximation illustrates the excellence of this approximation. There are no experimental results to compare with, and obviously, there is no experimental lattice constant to discuss.

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Fig. 3. 2 2 2 Periodicity, repeated of a CNT (7, 7) single nanotube with tetragonal unit cell.

According to this approximation, a CAC bond length calculated equal to 1.429 . 4.1.3. Charge decomposition analysis of C atom in a CNT (7, 7) Electronic charges inside and outside the mufn-tin spheres of carbon atoms in this nanostructure are presented in Table 3. The results demonstrate the suitable selection of the mufn-tin spheres radius. 4.1.4. Effective atomic charge The effective atomic charge is an important parameter to be studied [49]. The chemical bonds between the atoms in a structure can be determined comparing the effective atomic charge and the amount of inequality from an atoms nominal charge. Calculated effective charge of CNTs (7, 7) atoms using three approximations is presented in Table 4 and also results are compared with nominal charge. Results show that there are 2.049 electrons for each C atom and there are covalent or metallic bonds between C atoms in CNTs (7, 7). 4.1.5. Youngs modulus CNTs have very strong and resilient structures and they can easily be straightened out without any damage to its physical structure. The Youngs modulus is dened as the ratio of the uniaxial stress over the uniaxial strain in the range of stress in which Hookes law holds [50]. Youngs modulus (Y) is a measure of how a material would react when bent or stretched and is one of the several elastic moduli; for example, bulk modulus for volume deformation, and shear modulus for surface deformation. The Youngs modulus of CNTs ranges from 1.281.8 TPa (teraPascals) [51,52]. One teraPascal is equal to a pressure of about seven orders of magnitude greater than atmospheric pressure. The Youngs modulus of steel is 0.21 TPa, meaning that the Youngs moduli of CNTs are typically ten times greater than that of steel. Youngs modulus, Y, is the applied tensile stress over the strain [51]:

Fig. 4. Energy vs. volume curve for CNT (7, 7) using Generalized Gradient Approximation (PBE-GGA).

Table 1 Structural parameters of a CNT (7, 7) (this work) and other results. Quantity A () B (GPa) B0 Kv (m2/N) WC-GGA 17.554 88.254 3.242 0.01133 LDA 17.310 89.465 3.396 0.01117 PBE-GGA 17.525 88.353 3.255 0.01131 Theoretical results 19.45 [27]

4.1.2. CAC bond lengths Consequently, CAC bond length is the only parameter to calculate errors percentage in present simulation and noticeably, the nanotubes chirality have signicant effects on these parameter [47,48]. The bonds direction along the nanotube axis is different from those of along the nanotube circumference. Nanotubes with smaller indices have larger bond elongation but it does not exceed 0.008 [47]. CAC bond lengths of a CNT (7, 7) structure are given in Table 2. Calculated values show that PBE-GGA approximation results in bond lengths of a CNT (7, 7) with least percentage of relative error.
Table 2 Bond lengths of a CNT (7, 7) structure and comparison with experimental result. Quantity acAc () Percentage of relative error PBE-GGA 1.429 0.556

r e

where r is the stress (the amount of applied force per crosssectional area) and e is the strain (the deformation, or change in

LDA 1.409 0.873

WC-GGA 1.411 0.690

Experimental results 1.421 [48]

162 Table 3 Charge decomposition of C atom in a CNT (7, 7). Approximation

K. Gharbavi, H. Badehian / Computational Materials Science 82 (2014) 159164

PBE-GGA 6.000 e 3.596 e 2.404 e 6.000 e

LDA 6.000 e 3.591 e 2.409 e 6.000 e

WC-GGA 6.000 e 3.588 e 2.412 e 6.000 e

Nominal charge Charge inside the mufn-tin sphere Charge outside the mufn-tin sphere Summation of charge inside and outside mufn-tin sphere charge

Table 4 Effective atomic charge of C atom in CNTs (7, 7). Approximate C1 C2 Percentage of relative error PBE-GGA 2.049 2.049 2.495 LDA 2.056 2.056 2.820 WC-GGA 2.056 2.056 2.815 Nominal charge 2 2

Table 5 Comparison of the Youngs modulus of three armchair CNTs using different method. Chirality CNT (5, 5) CNT (7, 7) CNT (10, 10) DFT (TPa) 1.032 [59] 0.930 (this work) 1 [62] MD (TPa) 1 [12] 1.096 [61] 0.750.9 [63] Experiment (TPa) 1[60]

DFT calculation, which is known as a time consuming method and considering more details about the electrons and the ions, can give more interactions and corrections about electronelectron, electronion and ionion, which are disregarded in classical MD. Considering these corrections, the simulated Youngs moduli of CNTs would be more credible. But it can only simulate the static state [44,55]. In this paper we use DFT to estimate The Youngs modulus of a CNT (7, 7). The Generalized Gradient Approximation (PBE-GGA) were used for the exchange correlation term [44,56]. There are 28 atoms in each cell and the nanotube diameter is 9.418 , Thus, the nanotube area is 69.651 1020 m2 (equilibrium condition). The deformation energy would be used to calculate Youngs modulus in DFT simulation. Initial length of the SWCNT cell was 2.474 and the initial potential energy was 4.452 Ry (equilibrium condition). The energy vs. volume curve for a CNT (7, 7) was shown in Fig. 4 (the energyvolume diagram). Then self-consistent eld (SCF) for super cell being 16 times greater than equilibrium volume, was run. In this case, the area of cross section is still equal to A. In this case the length of the SWCNT cell was 2.475 and the potential energy was 4.471 Ry. Using DFT the Youngs modulus can be calculated by the formula [52]:

E l A: l e

where DE is the increment of the potential energy (0.02 Ry, 1Ry = 2.179 1018 J), A is the cross sectional area of SWCNT

Table 6 The results for the band gap calculated by this method and others [57]. Chirality (n, m) (3, 3) (7, 0) (15, 0) (17, 0) (7,7) Fig. 5. The calculated electronic band structure for CNTs (7, 7) (PBE-GGA). The zero of the energy was set at top of the valence band. GGA [57] 0.0 0.47 0.09 0.52 0.000 (this work) LDA 0.09 [66] 0.000 (this work) TB [65] 1 0.0 QE [64] 0.48 0.041 0.53

length, caused by applied stress). The sp2 bonds can rehybridize as they are strained making the CNTs more apt to resist breaking [51,52]. A great deal of theoretical studies on CNTs dynamics properties have been based on molecular dynamics (MD) simulations. In the classical MD simulations, due to the electrons, all degrees of freedom as well as quantum effects, are ignored, but in DFT approach potentials between electronelectron, electronion as well as ionion interactions are also considered [5,53]. Beside this, the CarParrinello molecular dynamics (CPMD) is used to calculate Youngs modulus of carbon nanotubes. Within CPMD, for the rst time, it was allowed to combine molecular dynamics (MD) simulations of atomic and molecular systems with electronic structure calculations. Since then, molecular dynamics simulations of systems comprising up to a few hundred atoms is possible by using the density functional theory [54,55].

Fig. 6. Total DOS of CNT (7, 7) (PBE-GGA).

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Fig. 7. CNT (7, 7) electron density distribution in the (0 0 1) plane (a) in two dimensions and (b) in three dimensions (PBE-GGA).

(69.65 1020 m2), Dl is the increment of the length (0.001 1010 m), and e = Dl/l0 is the strain of this carbon nanotube (4.042 104). Hence, the Youngs modulus of an armchair (7, 7) SWCNT is equal to 0.930 TPa. The comparison between the Bulk modulus (=88.353 GPa) and Youngs modulus (=0.930 TPa) of this armchair carbon nanotube demonstrate the reaction of CNTs (7, 7) under volume deformation and length deformation respectively (PBE-GGA). Results show that the hardness of the simulated carbon nanotube in three dimensions is less than the uniaxial hardness which is logical and expected. The comparison of the Youngs modulus of three armchair CNTs using different approaches are given in Table 5. 4.2. Electronic properties 4.2.1. Band structure The structure of a carbon nanotube strongly affects its electronic properties and the main reason is the symmetry and unique electronic structure of graphene [7,57]. The calculated electronic band structure of the CNTs (7, 7) carbon nanotube in the highsymmetry directions in the Brillouin zone (BZ) is shown in Fig. 5. The Fermi energy level is set to zero. The energy unit was considered in eV and the origin of energy was arbitrarily set to be at the maximum valence band (zero of energy). The energy band gaps obtained from different SWCNTs are given in Table 6. 4.2.2. Density of states The electron distribution in an energy spectrum is described by the density of states (DOS) and it can be measured in photoemission experiments. The total DOS spectrum of armchair (7, 7) nanotubes from 6 eV to 22 eV is shown in Fig. 6. The Fermi energy level is set to zero. The electronic band structure and DOS show that an armchair (7, 7) carbon nanotube is a metallic nanotube with zero band gap and the valence and conduction bands cross each other at the Fermi level which is in agreement with the other studies [21,22]. 4.2.3. Electron density The electron density of the nanotube is an important parameter to be studied. The charge density is derived from a high-converged wave function, so the result is valid and it can be used to study the electronegativity of C atoms in above mentioned carbon nanotube [58]. Contour plots of electron density show that the chemical bonding of this structure is mainly covalent (Fig. 7).

5. Conclusions The structural and electronic properties of armchair (7, 7) carbon nanotubes using density functional theory as implemented in the WIEN2k code was investigated. The lattice constant of CNT (7, 7) were calculated using three approximations and PBE-GGA approximation showed better results than previous approaches. According to PBE-GGA approximation, CAC bond lengths are equal to 1.429 . Moreover, result shows that the hardness of the simulated carbon nanotubes in three dimensional axes is less than the uniaxial hardness which is logical and expected. The results of effective atomic charge predict 2.049 electrons per each carbon atom and there are covalent or metallic bonds between C atoms in CNTs (7, 7). Contour plot of electron density shows that chemical bonding of CAC is mainly covalent. The results showed that the nanotubes have a metallic behavior which conrms the predictions. Moreover, The Youngs modulus of CNTs (7, 7) was calculated (=0.930 TP) and was compared with others. The results given by these methods are in consistent with the MD method. References
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