First-principles calculations of stress induced by gas adsorption on Pt(111)

被引：116
作者：
Feibelman, PJ
机构：
[1] Sandia National Laboratories, Albuquerque
来源：
PHYSICAL REVIEW B | 1997年 / 56卷 / 04期
关键词：
D O I：
10.1103/PhysRevB.56.2175
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Local-density-functional calculations show that both O and H adsorption relieve tensile stress on Pt(111) terraces. These results agree with the observation that both O and H undo the added-atom reconstruction of Pt(111) that occurs at elevated temperatures, but conflict with the idea that the direction of adsorbate-induced charge polarization determines the sign of the induced surface stress.
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页码：2175 / 2182
页数：8
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