Electronic structures and related properties of Ag-Au bulks and surfaces

被引：14
|
作者：
Gong, H. R. [1 ]
机构：
[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
来源：
MATERIALS CHEMISTRY AND PHYSICS | 2010年 / 123卷 / 01期
基金：
中国博士后科学基金; 中国国家自然科学基金;
关键词：
Metals; Electronic structure; Surface properties; Ab initio calculations; WORK-FUNCTION; ALLOYS; SEGREGATION; METALS; GOLD; SPECTROSCOPY; SCATTERING; CU;
D O I：
10.1016/j.matchemphys.2010.04.024
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles calculation reveals that the Ag-Au bulks are energetically favorable with negative heats of formation within the entire composition range, and the Ag-Au interaction has a negligible effect on electronic structures of Ag-Au bulks. Moreover, it is found out that surface segregation of Ag atoms could reduce the work function of Ag-Au surfaces to an extent of about 0.13-0.60 eV, and composition as well as surface state would be fundamental factors in determining surface segregation of the Ag-Au system, which could clarify the controversy regarding surface segregation of Ag-Au in the literature. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：326 / 330
页数：5
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