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
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页数：7
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