The comparable study of isoelectronic-bodies of single-walled B/N nanotubes

Abstract

he structure, thermodynamic stability, ionization potential (IP) and electron affinity (EA) energy level difference (Eg) and tension of lowest unoccupied orbit (LUMO) and highest occupied orbit (HOMO) of armchair single wall carbon nanotubes (C-NTs), BN hybrid carbon nanotubes (BC2N-NTs) and all BN nanotubes (BN-NTs) were systematically studied with AM1 method in this paper. Calculation results show that when n value is constant, (n, n) C-NTs (n = 3,4,5,6) has the largest diameter and BN-NTs has the smallest diameter; (n, n) the values of Eg (HOMO-LUMO) and n of C-NTs and BC2N-NTs are related; POAV analysis shows that different hybrid atoms have different contributions to the hybrid mode of nanotube atoms and the tension of nanotubes.