First-principles studies of the adsorption of O(2)on Al (001)

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	First-principles studies of the adsorption of O(2)on Al (001)
	F. Y. Zhang; S. G. Zhu; Y. Y. Teng
	2004
发表期刊	Chinese Science Bulletin
ISSN	1001-6538
卷号	49 期号:16 页码:1768-1771
摘要	The bonding and electronic structures of oxygen molecules adsorbed on Al (001) are theoretically investigated from first-principles using the density functional theory within the generalization gradient approximation (GGA) and a supercell approach. The surface is described by means of a 2 x 2 cell with a thickness of fourteen layers, which consist of 9 layers of Al atoms and 5 layers of vacuum. Oxygen molecules are situated on Al surface. The calculated results indicate that oxygen molecules with their axes parallel to the Al surface are the energetically easiest to be adsorbed on Al (001), while those vertical to the Al surface are the most difficult. There are two different processes for the adsorption of oxygen molecules on Al (001), which are O-2-->(O-2)(2)-->2O(-)-->2O(2-) and O-2-->(O-2)(-) -->O2-+O, and their occurrences are strongly dependent on the initial morphologies.
部门归属	chinese acad sci, state key lab corros & protect, inst met res, shenyang 110016, peoples r china.;zhang, fy (reprint author), chinese acad sci, state key lab corros & protect, inst met res, shenyang 110016, peoples r china;fyz-hang@imr.ac.en
关键词	First-principles Supercelt Oxygen Molecule Adsorption Morphology Electronic-structure Molecular-dynamics Al(111) Oxygen Surface Temperatures Oxidation Aluminum
URL	查看原文
WOS记录号	WOS:000224549400016
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/321006/35707
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	F. Y. Zhang,S. G. Zhu,Y. Y. Teng. First-principles studies of the adsorption of O(2)on Al (001)[J]. Chinese Science Bulletin,2004,49(16):1768-1771.
APA	F. Y. Zhang,S. G. Zhu,&Y. Y. Teng.(2004).First-principles studies of the adsorption of O(2)on Al (001).Chinese Science Bulletin,49(16),1768-1771.
MLA	F. Y. Zhang,et al."First-principles studies of the adsorption of O(2)on Al (001)".Chinese Science Bulletin 49.16(2004):1768-1771.