期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 114, 期 7, 页码 3037-3041出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp9097099
关键词
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资金
- Robert A. Welch Foundation [F-1535]
We examined the surface segregation behavior of Si in amorphous AuSi alloys using ab initio Molecular dynamics simulations within density functional theory. For a thin Au70Si30 film, Our simulations predict Si Surface enrichment that leads to I stoichiometry close to Au60Si40 In the surface layer. The Surface Structure exhibits I rather ordered Au3Si2 phase, which somewhat differs, from the bulk Au60Si40 Structure that exhibits a tendency of random hard-sphere packing. We also discuss the Origin Of the Si surface segregation based on analysis of segregation-induced changes in the atomic and electronic structure of the AuSi alloy surface.
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