Chlorine adsorption on the Cu(111) surface

TL;DR

This study uses density functional calculations to analyze chlorine adsorption on Cu(111), confirming preferred sites, adsorption energies, and diffusion barriers consistent with experimental data.

Contribution

First comprehensive all-electron DFT analysis of chlorine adsorption on Cu(111) surface, aligning theoretical predictions with experimental observations.

Findings

Chlorine prefers fcc hollow sites on Cu(111).

Adsorption energies match experimental values.

Surface diffusion barriers are consistent with experiments.

Abstract

We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly preferred over that at the hcp hollow. The adsorption geometry is in excellent agreement with electron diffraction and ion scattering data. Adsorption energies and surface diffusion barriers are close to those deduced from experiment.