Ab initio molecular dynamics simulation of the Cu(110)–water interface

Abstract

The results of a first principles simulation of the Cu(110)–water interface are presented. The calculations were carried out using ab initio Car–Parrinello molecular dynamics simulation within a pseudopotential formalism and the BLYP generalized gradient approximation to the exchange-correlation potential. An analysis of the structural properties of the interface shows that absorption of ${\mathrm{H}}_{\mathrm{2}}\mathrm{O}$ molecules occurs on the metal top sites which is in agreement with experimental results. The electronic structure of the interface has also been explored. It was found that there is a strong coupling of the water overlayer with the metal crystal electronic states. However, the surface-states charge density is undisturbed by the presence of water. The empty surface states are seen to not be quenched by the presence of water, which is also in qualitative agreement with existing experiments.