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

The results of a first principles simulation of the Cu(110)-water interface are presented. The calculations were carried out using ab initio Car-Parri nello molecular dynamics simulation within a pseudopotential formalism and the BLYP generalized gradient approximation to the exchange-correlation pot ential. An analysis of the structural properties of the interface shows tha t absorption of H2O molecules occurs on the metal top sites which is in agr eement with experimental results. The electronic structure of the interface has also been explored. It was found that there is a strong coupling of th e water overlayer with the metal crystal electronic states. However, the su rface-states charge density is undisturbed by the presence of water. The em pty surface states are seen to not be quenched by the presence of water, wh ich is also in qualitative agreement with existing experiments. (C) 2001 Am erican Institute of Physics.