✦ LIBER ✦

Density functional study of oxygen adsorption on the Mg3Nd (0 0 1) surface

✍ Scribed by Xuemin Wang; Changle Sheng; Yuyin Wang; Liping Peng; Weidong Wu; Yongjian Tang

Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 447 KB
Volume: 406
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2011.04.026

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✦ Synopsis

The adsorption of oxygen atoms on Mg 3 Nd (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 tophollow 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 Mg 3 Nd (0 0 1) surface was easy to adsorb oxygen and form 1.00 ML surface.

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Density functional study of oxygen adsorption on the Mg3Nd (0&#xa0;0&#xa0;1) surface

✦ Synopsis

Density functional study of oxygen adsorption on the Mg3Nd (0 0 1) surface