Oxygen Adsorption on Zr(0001): An ab Initio Stu外联部
dy 期刊名称： Molecular Simulation
作者： G. Jomard,T. Petit,L. Magaud,A. Pasturel,J. Hafner
年份： 2000年
期号： 第1期
关键词： Oxygen adsorption;zirconium
摘要：The main goal of this paper is to study t王维的诗全集
he oxygen adsorption on the
Zr(0001) surface using first-principles total-energy calculations bad on density-functional theory. We prent preliminary results which concern the atomic oxygen adsorption on the Zr(0001) surface. We first report a static study where we calculate the atomic st党性分析材料
ructure and adsorption 负责的英语
energy for oxygen occupying various surface and subsurface sites at three different coverages: = 1/4, 1/2, and 1 ML.
We find that oxygen atoms are prefere劳动合同书样本
ntially adsorbed into the octahedral holes between the 2nd and
3rd metallic layers. We condly perform ab initio molecular dymakes
namics calculations for the Zr(0001) – (3 3) – O system to show how the oxygen can penetrate through the surface and how it finally reaches its equilibrium position, trapped between the 1st
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