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	The adsorption of O-2 on Pb films and the effect of quantum modulation: A first-principles prediction
	Yang, Yu ; Zhou, Gang ; Wu, Jian ; Duan, Wenhui ; Xue, Qi-Kun ; Gu, Bing-Lin ; Jiang, Peng ; Ma, Xucun ; Zhang, S. B.
	2010-05-06 ; 2010-05-06
关键词	POTENTIAL-ENERGY SURFACE OXYGEN DISSOCIATION AL(111) REPRESENTATION DESORPTION OXIDATION STATES MODEL O2 Physics, Atomic, Molecular & Chemical
中文摘要	Using first-principles calculations based on density-functional theory, we systematically study the adsorption of O-2 molecules on ultrathin Pb(111) films ranging from 3 to 11 monolayers (MLs). It is found that no matter how thick the film is, the O-2 molecule prefers to adsorb at the threefold hcp hollow site where it lies parallel to the surface. The adsorption mechanism is discussed from the hybridization of p orbitals of O-2 and Pb. The adsorption energy of O-2 on the Pb(111) film, about several hundred meV, shows a 2 ML oscillation with the thickness. This study well confirms the modulation of the surface reactivity of Pb films induced by the quantum well states, which is compatible with the previous experimental observation. (C) 2008 American Institute of Physics.
语种	英语 ; 英语
出版者	AMER INST PHYSICS ; MELVILLE ; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/14590]
专题	清华大学
推荐引用方式 GB/T 7714	Yang, Yu,Zhou, Gang,Wu, Jian,et al. The adsorption of O-2 on Pb films and the effect of quantum modulation: A first-principles prediction[J],2010, 2010.
APA	Yang, Yu.,Zhou, Gang.,Wu, Jian.,Duan, Wenhui.,Xue, Qi-Kun.,...&Zhang, S. B..(2010).The adsorption of O-2 on Pb films and the effect of quantum modulation: A first-principles prediction..
MLA	Yang, Yu,et al."The adsorption of O-2 on Pb films and the effect of quantum modulation: A first-principles prediction".(2010).

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