Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 82, Issue -, Pages 159-164Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2013.09.050
Keywords
Carbon nanotubes; Density functional theory; Electronic properties; Structural properties
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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, Young's modulus, compressibility, bond lengths, muffin-tin radius and effective atomic charge were calculated. According to PBE-GGA, C-C bond lengths are equal to 1.429 angstrom and Young's 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) confirm a covalent bond between two carbon atoms. Moreover, the effects of armchair CNTs chirality on the band gaps and Young's modulus are illustrated which confirm the calculations. (C) 2013 Elsevier B.V. All rights reserved.
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