The interaction of oxygen with the α-U(001) surface: an ab initio study

被引：6
|
作者：
Nie, J. L. [1 ]
Ao, L. [1 ]
Zu, X. T. [1 ]
Huang, H.
Liu, K. Z.
机构：
[1] Univ Elect Sci & Technol China, Sch Phys Elect, Chengdu 610054, Peoples R China
来源：
PHYSICA SCRIPTA | 2014年 / 89卷 / 07期
基金：
中国国家自然科学基金;
关键词：
alpha-uranium; oxygen; density functional theory; dissociation; diffusion; GAMMA-URANIUM; SPECTROSCOPY; ADSORPTION; OXIDATION; ATOMS; XPS;
D O I：
10.1088/0031-8949/89/7/075701
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
First-principles calculations based on density functional theory have been performed to investigate the adsorption, dissociation and diffusion of oxygen on the alpha-Uranium(001) surface. The results showed that O-2 tends to dissociate followed by the occupation of the two adjacent three-fold hollow sites. The weak molecular adsorption was found for O-2 adsorbed perpendicularly at the top of a uranium (U) atom. The investigation of the dissociation for O-2 from the top site with the O atoms falling into the two adjacent hollow sites indicated the spontaneous dissociation of O-2. The surface diffusion of atomic oxygen between two adjacent hollow sites encountered an activation barrier of 0.55 eV, indicating the slow motion for O on the alpha-U(001) surface.
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页数：4
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