Density functional theory study of chlorine adsorption on the Pt(111) surface

Abstract

The adsorption of chlorine on the Pt(111) surface in a 3×3 R30° pattern has been investigated by density functional theory. The local density approximation (LDA) functional gives chlorine adsorption at the Hcp hollow sites as the preferred site. We also examine the convergence of computed properties with respect to the use of finite-temperature density functional theory and demonstrate that fully converged calculations reproduce bulk modulus, elastic constants, cohesive energy and surface energies in full agreement with experimental data and previous calculations.