期刊
APPLIED SURFACE SCIENCE
卷 382, 期 -, 页码 239-248出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2016.04.133
关键词
MoSi2; Oxygen atom; Adsorption; Electronic structure; First principle
类别
资金
- Natural Science Foundation of China [51401093]
- Natural Science Foundation of Jiangsu Province [BK20130233]
The adsorption energy, structural relaxation and electronic properties of oxygen atom on MoSi2 (110) surface have been investigated by first-principles calculations. The energetic stability of MoSi2 low-index surfaces was analyzed, and the results suggested that MoSi2 (110) surface had energetically stability. The site of oxygen atom adsorbed on MoSi2 (110) surface were discussed, and the results indicated that the preference adsorption site of MoSi2 (110) surface for oxygen atom was H site (hollow position). Our calculated work should help to understand further the interaction between oxygen atoms and MoSi2 surfaces. (C) 2016 Elsevier B.V. All rights reserved.
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