Density Distribution in the Liquid Hg-Sapphire Interface

作者：Zhao Meishan; Rice Stuart A^*

来源：Journal of Physical Chemistry A, 2011, 115(16): 3859-3866.

DOI：10.1021/jp108292j

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 I hat, to account for the difference in structure between the liquid Hg-vapor and liquid Hg-reconstructed (0001) Al2O3 interfaces it is not necessary to assume there is charge transfer from the Hi to the Al2O3. 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 Al2O3 via repulsion of the electrons from the closed shells of the ions in the solid are accounted for.

• 出版日期2011-4-28