A small spherical liquid: A DFT molecular dynamics study of WAu12

Abstract

The finite-temperature dynamics of WAu₁₂, incorporating both electronic and structural effects, is studied using a density-functional-based Born–Oppenheimer molecular dynamics method. Molecular dynamics simulations for monomolecular WAu₁₂ suggest a surface-melting-type behaviour of the angular degrees of freedom between 366 and 512 K. Thermally averaged electron density-of-states of WAu₁₂ are compared to the experimental photoelectron spectra of WAu₁₂⁻.