Atomic and Electronic Structures of Chiral Gold Nanotubes

Abstract

The article presents the results of a study of the atomic and electronic structure of gold nanotubes that do not have mirror symmetry. The elementary cells of nanotubes (4, 3) and (5, 3) are constructed and their properties are modeled in the framework of the density functional theory using periodic boundary conditions. Different behavior of two types of interatomic distances was established during the “twisting” of the triangular lattice of the nanotube wall. The bonds in first one turned out to be noticeably shorter than in nanotubes with mirror symmetry. The features of the electronic structure and partial densities of electronic states, in general, turned out to be regardless of the presence of mirror symmetry.