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Density functional study of oxygen adsorption on the Mg3Nd (0 0 1) surface
Authors:Xuemin WangChangle Sheng  Yuyin WangLiping Peng  Weidong Wu  Yongjian Tang
Institution:Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang, 621900 Sichuan, PR China
Abstract: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.
Keywords:Density functional calculations  Adsorption  Surface energy  MgNd
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