STRUCTURAL AND ELECTRONIC PROPERTIES OF FINITE-LENGTH SINGLE-WALLED CARBON AND SILICON CARBIDE NANOTUBES: DFT STUDY

This paper presents a systematical analysis of the structure and electronic properties of armchair single-walled carbon nanotubes (SWCNTs) as well as single-walled silicon carbide nanotubes (SiCNTs) by using density functional theory. The geometries of all species were optimized at the B3LYP level of theory using the SVP basis set. The different behavior of C-C bonds parallel and perpendicular to the nanotube axis has been found. The HOMO-LUMO energy gap, ionization potential, electron affinity, electronegativity and hardness of studied tubes were compared. The influence of both SWCNTs and SiCNTs lengths on their electronic properties has been analyzed.