Investigation of ab initio density functional theory for determining structural and electronic properties of multi-wall beryllium monoxide nanotubes

Abstract

Structural and electronic properties of multi-wall beryllium monoxide nanotubes (MWBeONTs) are investigated via density functional theory. We have considered (5, 0), (12, 0) and (17, 0) for zigzag nanotubes and (5, 5), (12, 12) and (17, 17) for armchair nanotubes. The total and local density of states of single, double and multi-wall nanotubes have been studied. We have found that energy gap decreases, because of inter-tube interactions between nanotube walls. Electronic behavior of MWBeONTs for zigzag and armchair has been explained in the terms of two factors which influence its electronic properties. First, it is the overlap of energy gaps of individual single wall beryllium monoxide nanotubes (SWBeONTs) in density of states. Second factor is the interaction between walls of SWBeONTs.