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	Bonding of NO2 to the Au atom and Au(111) surface: A quantum chemical study
	Lu, X ; Lv X(吕鑫) ; Xu, X ; Xu X(徐昕) ; Wang, NQ ; Zhang, Q
	1999-11-16
英文摘要	Adsorption of NO2 on Au(lll) surface, as well as bonding in AuNO2, has been investigated by means of ab initio and density functional calculations. For the AuNO2 complex, both MP2 and B3LYP calculations predict three isomers, namely trans-eta(1)-O nitrito, cis-eta(1)-O nitrito and eta(1)-N nitro isomers, among which the latter two isomers would have comparable stability and are candidates for the ground state of the complex. The eta(2)-O,O' nitrito isomer has also been considered and was found to be a transition state. For NO2 adsorption on Au(111), our B3LYP cluster model calculations suggest that the favorable mode would be a mu(2)-O,O' nitrito over a short bridge Au-Au pair site. The calculated vibrational frequencies of the NO2 adspecies are in reasonably good agreement with the experimental HREELS and IRAS spectra.
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/jp9909053]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Lu, X,Lv X,Xu, X,et al. Bonding of NO2 to the Au atom and Au(111) surface: A quantum chemical study[J],1999.
APA	Lu, X,吕鑫,Xu, X,徐昕,Wang, NQ,&Zhang, Q.(1999).Bonding of NO2 to the Au atom and Au(111) surface: A quantum chemical study..
MLA	Lu, X,et al."Bonding of NO2 to the Au atom and Au(111) surface: A quantum chemical study".(1999).

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