Origin Of Current-Induced Forces In An Atomic Gold Wire: A First Principles Study

TL;DR

This study uses first principles calculations to reveal that current-induced forces in atomic gold wires originate from bond charge rearrangements affecting chemical bonds, linking microscopic electronic changes to mechanical forces.

Contribution

It provides a detailed microscopic explanation of current-induced forces in atomic gold wires based on first principles density functional theory, highlighting bond charge dynamics.

Findings

Current-induced forces are related to chemical bonding changes.

Bond charge rearrangement explains bond weakening or strengthening.

Forces arise from bond charge redistribution due to current flow.

Abstract

We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional calculations of atomic gold wires connected to two gold electrodes with different electrochemical potentials. We find that current induced forces are closely related to the chemical bonding, and arise from the rearrangement of bond charge due to the current flow. We explain the current induced bond weakening/strengthening by introducing bond charges decomposed into electrode components.