Ab initio molecular dynamics study of the free surface of liquid Hg

被引：6

作者：

Calderin, L. ^{[1
]}

Gonzalez, L. E. ^{[2
]}

Gonzalez, D. J. ^{[2
]}

机构：

[1] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA

[2] Univ Valladolid, Dept Fis Teor, E-47011 Valladolid, Spain

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 01期

关键词：

X-RAY REFLECTIVITY; VAPOR INTERFACES; CAPILLARY WAVES; METAL SURFACES; SIMULATION; MERCURY; SYSTEMS;

D O I：

10.1103/PhysRevB.87.014201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The free surface of liquid Hg at two temperatures has been studied by using first-principles molecular dynamics simulations. The longitudinal ionic density profile shows an oscillatory shape, and the wavelength of the oscillations is in good agreement with experiment. The associated self-consistent valence electronic density profile shows much weaker oscillations which are somewhat out of phase with the ionic ones. The calculated x-ray reflectivity shows a marked maximum at a wave-vector transfer of q(z) approximate to 2.2 angstrom(-1), whose origin is related to the surface layering. DOI: 10.1103/PhysRevB.87.014201

引用

页数：7

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