Geometrical and electronic structures of the (5, 3) single-walled gold nanotube from first-principles calculations

TL;DR

This study uses first-principles calculations to analyze the geometrical and electronic properties of a (5, 3) single-walled gold nanotube, revealing strain effects and a potential metal-semiconductor transition.

Contribution

It provides detailed first-principles insights into the geometrical deviations, strain effects, and electronic transitions of the (5, 3) gold nanotube, which were not previously characterized.

Findings

Deviations from ideal rolled triangular gold sheet geometries.

Strain influences on electronic structures and density of states.

Finite SWGT can exhibit a metal-semiconductor transition.

Abstract

The geometrical and electronic structures of the 4 {\AA} diameter perfect and deformed (5, 3) single-walled gold nanotube (SWGT) have been studied based upon the density-functional theory in the local-density approximation (LDA). The calculated relaxed geometries show clearly significant deviations from those of the ideally rolled triangular gold sheet. It is found that the different strains have different effects on the electronic structures and density of states of the SWGTs. And the small shear strain can reduce the binding energy per gold atom of the deformed SWGT, which is consistent with the experimentally observed result. Finally, we found the finite SWGT can show the metal-semiconductor transition.