The Comparable Study of Isoelectronic-bodies of Single-walled B/N Nanotubes
Abstract：A systematic theoretical investigation on the single-walled C-NTs, BC2N-NTs and BN- NTs of (n, n) (n=3, 4, 5, 6) has been performed using the AM1 semiempirical method. The structures, stabilities, ionization potentials (IP), affinity potentials (AP), HOMO-LUMO energy gaps (Eg), and the strains have been studied. The calculation results show that the diameter of C-NT becomes slightly larger than that of the BC2 N-NT and BN-NT, and the diameter of BN-NT is the smallest one. comparing to that of the C-NTs and BC2N-NTs, the HOMO-LUMO gap Eg of pure BN-NTs is independently of their diameters. Since BC~N-NTs or BN-NTs are made of the three (B, C and N) or two (B and N) kind of atoms, POAV analysis suggest that each of them have their own contributions to rehybridizations and strains.
Keywords：Carbon nanotubesBN nanotubesEnergy gapS(E LUMO-E HOMO)Rehybridizations and strains
Publication Date：2012-01-01
Online Publishing Date：2026-08-28(First online date of this platform, not the publication date of the document)
Pages：6( 44-49 )