Simulations of liquid water in contact with a Cu(100) surface

An analytical potential for the description of the Cu(100)- H2O interaction derived from quantum calculations is proposed. As a test of its quality, a simulation of liquid water between two parallel copper electrodes was perf ormed using Monte Carlo method. Several properties as obtained with this ne w potential, such as the oxygen and hydrogen density profiles, charge distr ibution profile, and the surface potential of water in contact with the hyd rophobic metal surface, are presented. The perturbation caused in the struc ture of liquid water by the formation of the water-copper interface was fou nd to be of a relatively short range. The relatively minor importance of th e water-metal specific interaction and the decisive role of hydrogen bondin g on the structure of water near the electrode are confirmed. (C) 1999 Else vier Science B.V. All rights reserved.