title: Density distribution in the liquid Hg-sapphire interface.
abstract: We present the results of a computer simulation study of the liquid density distribution normal to the interface between liquid Hg and the reconstructed (0001) face of sapphire. The simulations are based on an extension of the self-consistent quantum Monte Carlo scheme previously used to study the structure of the liquid metal-vapor interface. The calculated density distribution is in very good agreement with that inferred from the recent experimental data of Tamam et al. (J. Phys. Chem. Lett. 2010, 1, 1041-1045). We conclude that, to account for the difference in structure between the liquid Hg-vapor and liquid-Hg-reconstructed (0001) Al(2)O(3) interfaces, it is not necessary to assume there is charge transfer from the Hg to the Al(2)O(3). Rather, the available experimental data are adequately reproduced when the van der Waals interactions of the Al and O atoms with Hg atoms and the exclusion of electron density from Al(2)O(3) via repulsion of the electrons from the closed shells of the ions in the solid are accounted for.
authors.affiliation: The James Franck Institute and Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
authors.forename: Meishan
authors.initials: M
authors.lastname: Zhao
authors.forename: Stuart A
authors.initials: SA
authors.lastname: Rice
mesh_terms: D000537:Aluminum Oxide / Q000737:chemistry*; D008628:Mercury / Q000737:chemistry*; D009010:Monte Carlo Method; D011789:Quantum Theory
chemical_list: D008628:Mercury; D000537:Aluminum Oxide