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Density distribution in the liquid Hg - Sapphire interface

机译:液态汞-蓝宝石界面中的密度分布

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摘要

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_2O_3 interfaces, it is not necessary to assume there is charge transfer from the Hg to the Al_2O_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_2O _3 via repulsion of the electrons from the closed shells of the ions in the solid are accounted for.
机译:我们提出的计算机密度垂直于液态汞和蓝宝石的重建(0001)面之间的界面的液体密度分布的计算机模拟研究的结果。该模拟基于先前用于研究液态金属-蒸汽界面结构的自洽量子蒙特卡洛方案的扩展。计算出的密度分布与Tamam等人最近的实验数据推论得出的非常吻合。 (J.Phys.Chem.Lett.2010,1,1041-1045)。我们得出的结论是,考虑到液态Hg-蒸气与液态Hg重构的(0001)Al_2O_3界面之间的结构差异,没有必要假设存在从Hg到Al_2O_3的电荷转移。相反,当考虑到Al和O原子与Hg原子的范德华相互作用以及通过从固体中离子的密闭壳排斥电子而从Al_2O _3中排除电子密度时,可以充分复制可用的实验数据。对于。

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