Chiral single-wall gold nanotubes

TL;DR

This study uses first-principles calculations to explore the structure, stability, and electronic properties of chiral single-wall gold nanotubes, predicting new stable configurations and analyzing their conductance characteristics.

Contribution

It introduces the first-principles analysis of chiral gold nanotubes, identifying stable structures and their electronic properties, including conductance and chirality effects.

Findings

(5,5) tube is the most energetically favorable structure

(5,3) tube corresponds to a local minimum and has been observed experimentally

Current flow in these nanotubes is less chiral than expected and not directly related to helical strands

Abstract

Based on first-principles calculations we show that gold atoms can form both free-standing and tip-suspended chiral single-wall nanotubes composed of helical atomic strands. Free-standing, infinite (5,5) tube is found to be energetically the most favorable. While energetically less favorable, the experimentally observed (5,3) tube stretching between two tips corresponds to a local minimum in the string tension. Similarly, the (4,3) tube is predicted as a favorable structure yet to be observed experimentally. Analysis of band structure, charge density, and quantum ballistic conductance suggests that the current on these wires is less chiral than expected, and there is no direct correlation between the numbers of conduction channels and helical strands.