Structural, electronic, vibrational, and elastic properties of SWCNTs doped with B and N: an ab initio study
1 Facultad de Ciencias, Universidad Nacional Autónoma de México, México, D.F. 04510, Mexico
2 Escuela Superior Cd. Sahagún, Universidad Autónoma del Estado de Hidalgo, UAEH, Carretera Cd. Sahagún-Otumba s/n. 43990 Hidalgo, Mexico
Received: 6 April 2013
Published online: 1 August 2013
A systematic density functional study of structural, electronic, vibrational, and elastic properties of single walled carbon nanotubes (SWCNTs) pristine and doped with B or N, is presented. The properties of zig-zag ((n, 0), n = 4, 6, 7, 8), and armchair ((n,n), n = 4, 5) SWCNTs are reported. To study the impurity effects on the electronic structure, we used the electron localization function, charge density, electronic partial density of states, and band structures. The total energy was calculated and the geometrical structure determined. We analyzed the effect of impurities in the vibrational frequencies, by calculating the radial breathing mode (RBM). We also determined the strain energy, the Poisson ratio, and the Young modulus, and compared to the properties of pristine systems.
Key words: Clusters and Nanostructures
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013