title: First-principles molecular dynamics simulations of the H2O/Cu(111) interface.
abstract: A first-principles theoretical study of the water-Cu(111) interface based on density functional calculations is reported. Using differently sized surface models: p(2 × 2), p(4 × 4) and p(4 × 5), we found out that the adsorption energy of a H(2)O monomer does not significantly change with the surface model though the adsorption geometry is sensitive to the choice of the super-cell surface and, also, to the coverage. Molecular dynamics simulations on the Born-Oppenheimer surface of liquid water on a Cu(111) surface reveal that H(2)O in the first solvent layer adsorbs O-down and that the H-bond network is weaker upon adsorption on the Cu. Furthermore, absolute electrochemical potentials are presented and compared to the potential of zero charge obtained experimentally and theoretically.
authors: Department of Physical Chemistry, University of Seville, Seville, Spain. rnadler@us.es
authors: Roger
authors: R
authors: Nadler
authors: Javier
authors: J
authors: Fernandez Sanz
mesh_terms: D000327:Adsorption; D000465:Algorithms; D003300:Copper / Q000737:chemistry*; D004563:Electrochemistry; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D012997:Solvents / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D012997:Solvents; D014867:Water; D003300:Copper