Theoretical study of Sn adsorbed on the Au(1 1 1) surface

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• 作者：Lorena A. Meier ^{lmeier@uns.edu.ar} ; Norberto J. Castellani ; ^{castella@criba.edu.ar}
• 关键词：Tin ; Au(1  ; 1  ; 1) ; Adsorption ; DFT
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：127
• 期：Complete
• 页码：48-59
• 全文大小：2618 K
• 卷排序：127

文摘

At low Sn coverage only threefold sites are stable, FCC site being the most favored. At half monolayer coverage of adsorbed Sn a surface bimetallic can be produced. At full monolayer coverage degeneracy is produced for the four sites of Sn adsorption. For high coverage the Sn-Sn interaction is predominant to the Sn adsorption energy. An electron charge drift is produced from Sn to Au, decreasing for high Sn coverage.