First-Principles Study on Electron Conduction in Sodium Nanowire

TL;DR

This study uses first-principles calculations to analyze electron conduction in a sodium nanowire, revealing conductance behavior and orbital contributions during elongation.

Contribution

It provides detailed first-principles insights into the conductance properties and orbital contributions of sodium nanowires during elongation, which was not previously characterized.

Findings

Conductance remains around 1 G0 before breaking.

Only the 3s orbital channel contributes to conduction.

Conductance plateau at ~1 G0 during elongation.

Abstract

We present detailed first-principles calculations of the electron-conduction properties of a three-sodium-atom nanowire suspended between semi-infinite crystalline Na(001) electrodes during its elongation. Our investigations reveal that the conductance is ~1 G0 before the nanowire breaks and only one channel with the characteristic of the $3s$ orbital of the center atom in the nanowire contributes to the electron conduction. Moreover, the channel fully opens around the Fermi level, and the behavior of the channel-current density is insensitive to the structural deformation of the nanowire. These results verify that the conductance trace as a function of the electrode spacing exhibits a flat plateau at ~1 G0 during elongation.