Density Distribution in the Liquid Hg鈭扴apphire Interface

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• 作者：Meishan Zhao ; Stuart A. Rice
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：April 28, 2011
• 年：2011
• 卷：115
• 期：16
• 页码：3859-3866
• 全文大小：940K
• 年卷期：v.115,no.16(April 28, 2011)
• ISSN：1520-5215

文摘

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鈭抳apor 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鈭?045). We conclude that, to account for the difference in structure between the liquid Hg鈭抳apor and liquid-Hg-reconstructed (0001) Al₂O₃ interfaces, it is not necessary to assume there is charge transfer from the Hg 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.