Abstract

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 performed using Monte Carlo method. Several properties as obtained with this new potential, such as the oxygen and hydrogen density profiles, charge distribution profile, and the surface potential of water in contact with the hydrophobic metal surface, are presented. The perturbation caused in the structure of liquid water by the formation of the water–copper interface was found to be of a relatively short range. The relatively minor importance of the water–metal specific interaction and the decisive role of hydrogen bonding on the structure of water near the electrode are confirmed.

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