| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1811190 | Physica B: Condensed Matter | 2011 | 6 Pages |
Abstract
The adsorption of oxygen atoms on Mg3Nd (0Â 0Â 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 (0Â 0Â 1) surface was easy to adsorb oxygen and form 1.00Â ML surface.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Xuemin Wang, Changle Sheng, Yuyin Wang, Liping Peng, Weidong Wu, Yongjian Tang,