TITLE:
Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes
AUTHORS:
Jesús Marquina, Chrystian Power, Jesús González, Jean-Marc Broto
KEYWORDS:
Carbon Nanotubes; Electronic Structure; Dispersion Curve
JOURNAL NAME:
Advances in Materials Physics and Chemistry,
Vol.3 No.2,
June
19,
2013
ABSTRACT: The electronic structure, band gap, density of states of the (8,8),
(14,0) and (12,3) single-walled carbon nanotubes by the SIESTA (Spanish
Initiative for Electronic Simulations with Thousands of Atoms) method in the
framework density-functional theory (DFT) with the generalized gradients
approximation (GGA) were studied. Also, we studied the vibrational properties
of the (8,8) and (14,0) nanotubes. Only the calculated relaxed geometry for
(12,3) nanotube show significant deviations from the ideal rolled graphene
sheet configuration. The electronic transition energies of van Hove
singularities were studied and compared with previous results. The calculated
band structures, density of states and dispersion curves for all tubes were in
good agreement with theoretical and experimental results.