Electronic structure of achiral gold nanotubes

Abstract

Abstract Nanotubes made of gold atoms (AuNT) are a promising material for molecular electronics. However, the information available in the literature about their properties is often contradictory. To resolve the contradictions, we used well-tested computer-based simulation methods. The paper provides data on the atomic, band, and electronic structures of AuNT, which have mirror plane symmetry. The calculations were carried out within the framework of the density functional theory implemented in the SIESTA package. Our results indicate that the contributions of 5d and 6s electrons to the density of states of the AuNT are comparable in the energy range from 0 eV (Fermi level) to ≈ 1 eV. The density of states at the Fermi level significantly depends on the diameter of the nanotube, but, for all considered nanotubes, is non-zero.