Characterization of Ag adsorption on TiC(001) substrate: an ab initio study

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	Characterization of Ag adsorption on TiC(001) substrate: an ab initio study
	S. Y. Ma; S. Q. Wang
	2008
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	17 期号:10 页码:3856-3866
摘要	Ag adsorptions at 0.25-3 monolayer (ML) coverage on a perfect TiC(001) surface and at 0.25ML coverage on C vacancy are separately investigated by using the pseudopotential-based density functional theory. The preferential adsorption sites and the adsorption-induced modifications of electronic structures of both the substrate and adsorbate are analysed. Through the analyses of adsorption energy, ideal work of separation, interface distance, projected local density of states, and the difference electron density, the characteristic evolution of the adatom-surface bonding as a function of the amount of deposited silver is studied. The nature of the Ag/TiC bonding changes as the coverage increases from 0.25 to 3 MLs. Unlike physisorption in an Ag/MgO system, polar covalent component contributes to the Ag/TiC interfacial adhesion in most cases, however, for the case of 1-3 ML coverage, an additional electrostatic interaction between the absorption layer and the substrate should be taken into account. The value of ideal work of separation, 1.55 J/m(2), for a 3-ML-thick adlayer accords well with other calculations. The calculations predict that Ag does not wet TiC(001) surface and prefers a three-dimensional growth mode in the absence of kinetic factor. This work reports on a clear site and coverage dependence of the measurable physical parameters, which would benefit the understanding of Ag/TiC(001) interface and the analysis of experimental data.
部门归属	[ma shang-yi; wang shao-qing] chinese acad sci, shenyang natl lab mat sci, met res inst, shenyang 110016, peoples r china. [ma shang-yi] chinese acad sci, grad univ, beijing 100049, peoples r china.;ma, sy (reprint author), chinese acad sci, shenyang natl lab mat sci, met res inst, shenyang 110016, peoples r china
关键词	Surface Adsorption Ag/tic Interface Dft Calculation Electronic Structure Titanium Carbide Ag/mgo(001) Interface Diffusion Barrier Liquid-metals Growth Mode Surface Adhesion Metallization Films Deposition
URL	查看原文
WOS记录号	WOS:000260263800052
引用统计	被引频次：5[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/321006/33022
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Ma,S. Q. Wang. Characterization of Ag adsorption on TiC(001) substrate: an ab initio study[J]. Chinese Physics B,2008,17(10):3856-3866.
APA	S. Y. Ma,&S. Q. Wang.(2008).Characterization of Ag adsorption on TiC(001) substrate: an ab initio study.Chinese Physics B,17(10),3856-3866.
MLA	S. Y. Ma,et al."Characterization of Ag adsorption on TiC(001) substrate: an ab initio study".Chinese Physics B 17.10(2008):3856-3866.