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
刊名	Chinese Physics B
	2008
卷号	17 期号:10 页码:3856-3866
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
ISSN号	1674-1056
中文摘要	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.
原文出处	://WOS:000260263800052
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/33022]
专题	金属研究所_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.