First-principles study of the interfacial structures of Au/MgO(001)

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	First-principles study of the interfacial structures of Au/MgO(001)
	D. Chen; X. L. Ma; Y. M. Wang
	2007
发表期刊	Physical Review B
ISSN	1098-0121
卷号	75 期号:12
摘要	By using a first-principles method, the theoretical analysis of six probable Au/Mg(001) interface models points out that two of them with oxygen or magnesium vacancies in the interface are most stable. It is found in this work that besides O or Mg vacancies having to exist in this interface, the stability of an interface depends deeply on the atomic configuration of interface. Such a configuration in which each Au atom in the upper Au layer of interface bonds with each O atom in the MgO under layer is theoretically considered to be most stable. Nevertheless, these results need to be confirmed by experiments.
部门归属	chinese acad sci, natl lab mat sci, inst met res, shenyang 110016, peoples r china.;ma, xl (reprint author), chinese acad sci, natl lab mat sci, inst met res, shenyang 110016, peoples r china;xlma@imr.ac.cn
关键词	Resolution Electron-microscopy Transition-metal Atoms Molecular-dynamics Ag/mgo(001) Interface Mgo(001) Surface Magnesium-oxide Vacancy Defects Gold Particles Mgo Clusters
URL	查看原文
WOS记录号	WOS:000245330200086
引用统计	被引频次：22[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33443
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. Chen,X. L. Ma,Y. M. Wang. First-principles study of the interfacial structures of Au/MgO(001)[J]. Physical Review B,2007,75(12).
APA	D. Chen,X. L. Ma,&Y. M. Wang.(2007).First-principles study of the interfacial structures of Au/MgO(001).Physical Review B,75(12).
MLA	D. Chen,et al."First-principles study of the interfacial structures of Au/MgO(001)".Physical Review B 75.12(2007).