Density functional study of oxygen adsorption on the Mg3Nd (001) surface

被引：1
|
作者：
Wang, Xuemin [1 ]
Sheng, Changle [1 ]
Wang, Yuyin [1 ]
Peng, Liping [1 ]
Wu, Weidong [1 ]
Tang, Yongjian [1 ]
机构：
[1] China Acad Engn Phys, Res Ctr Laser Fus, Mianyang 621900, Sichuan, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 14期
关键词：
Density functional calculations; Adsorption; Surface energy; MgNd; ENERGY; MAGNESIUM; OXIDATION; INTERFACES; CLUSTERS; ALLOYS; GROWTH; METALS;
D O I：
10.1016/j.physb.2011.04.026
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The adsorption of oxygen atoms on Mg3Nd (0 0 1) surface was studied based on density function theory (DFT), in which the exchange-correlation potential was chosen as the generalized gradient approximation (GGA) in the Perdew and Wang (PW91). The most preferred adsorption position was at the top-hollow site. Upon the optimization on top-hollow site with different coverage, it was found that the adsorption energy decreased with oxygen coverage. The density of states analysis showed that obvious charge transfer took place between O atom and the nearest Nd atom and chemical bond formed between O atom and the nearest Nd atom after O adsorption. The result of surface energy as a function of chemical potential change of oxygen indicated the clean Mg3Nd (0 0 1) surface was easy to adsorb oxygen and form 1.00 ML surface. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：2777 / 2782
页数：6
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