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	Dissociative Adsorption of PH3 on the Si(111)-7 x 7 Surface: A Theoretical Investigation
	Wang, Xinlan ; Xu, Xin ; Xu X(徐昕)
	2009-04
英文摘要	Density functional theory at the level of (U)B3LYP has been used to explore the dissociation of PH3 on the adatom site (Si-a) and rest atom site (Si-r) of the Si(111)-7 x 7 surface. A detailed comparison between PH3 and NH3 adsorption on Si(111)-7 x 7 is performed. Our results show that PH3 initial dissociation to adsorbed species, PH2(a) and H(a), is facile and preferentially occurs on the Si-r site. The same trend was found for NH3, but PH3 shows a site selectivity higher than NH3. XH2(a) is thermally stable, and an elevated temperature is required for further X-H (X = N or P) bond decomposition. The general mechanism for further X-H bond decomposition is XHn (n = 2 or 1) insertion into Si-Si backbond, followed by H-2 liberation, with the former usually being the rate-determining step. Full XH3 decomposition may lead to the formation of Si=X or Si3X unit with the preference on the Si-r site for N and that on the Si-a site for P. Such a difference should be attributed to X-H bond energy difference, the atomic radius difference between P and N, and the release of the strain energy of the reconstructed surface. We anticipate that the detailed energetics obtained from this study can be used as the quantum-mechanical input for a chemical-kinetics model of chemical vapor deposition.; NSFC [20525311, 20533030, 20423002, 10774126]; Ministry of Science and Technology [2007CB815206, 2004CB719902]
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1021/jp9009367]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang, Xinlan,Xu, Xin,Xu X. Dissociative Adsorption of PH3 on the Si(111)-7 x 7 Surface: A Theoretical Investigation[J],2009.
APA	Wang, Xinlan,Xu, Xin,&徐昕.(2009).Dissociative Adsorption of PH3 on the Si(111)-7 x 7 Surface: A Theoretical Investigation..
MLA	Wang, Xinlan,et al."Dissociative Adsorption of PH3 on the Si(111)-7 x 7 Surface: A Theoretical Investigation".(2009).

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