Theoretical investigation of electronic properties and stability of composite segmented SiC—С—SiC nanotube

Abstract

Theoretical investigations of the electronic properties of composite segmented “arm-chair” SiC—C—SiC nanotube were performed using “Gaussian-98” program package in the framework of electronic density functional theory. The geometric optimized structure seems like wavelike tube. The separate segments in the composite С (4,4)4 and SiC (4,4)4 practically retain geometrical properties of akin nanotubes. In comparison with NT SiC semiconductor gap of composite decreases. The calculations of cohesion energies of nanotubes give next increasing sequence: SiC, SiC—BN—SiC, SiC—C—SiC, C.