锡
化学计量学
金红石
放松(心理学)
桥接(联网)
从头算
化学
价(化学)
从头算量子化学方法
化学物理
材料科学
表面状态
表层
带隙
结晶学
分子物理学
曲面(拓扑)
图层(电子)
物理化学
纳米技术
分子
冶金
心理学
社会心理学
计算机网络
几何学
数学
光电子学
有机化学
计算机科学
作者
Tapio T. Rantala,Tuomo S. Rantala,V. Lantto
标识
DOI:10.1016/s0039-6028(98)00833-4
摘要
Surface relaxation of the stoichiometric and reduced SnO2 (110) surfaces is studied with first-principles calculations. Calculations are carried out with two different self-consistent ab initio LDA methods, which lead to similar results. The most prominent feature in the relaxation is that the surface layer oxygens of the reduced surface move outwards about 0.4 Å with respect to the surface tin atoms. The stoichiometric (oxidized) surface is stabilized by the "bridging" oxygen atoms, and therefore, relaxes less. The valence band density-of-states is similar at both surfaces, except that removing bridging oxygens leaves behind electrons that occupy gap states formed at the reduced tin atoms.
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