Oxygen adsorption on Al (111) surface interstitial site calculated by density functional theory

被引:11
作者
Guo, Jian-Xin [1 ]
Guan, Li [1 ]
Bian, Fang [1 ]
Zhao, Qing-Xun [1 ]
Wang, Ying-Long [1 ]
Liu, Bao-Ting [1 ]
机构
[1] Hebei Univ, Coll Phys Sci & Technol, Baoding 071002, Hebei, Peoples R China
关键词
surface; adsorption; interstitial; density functional theory; ELECTRONIC-STRUCTURE; WORK FUNCTION; COVERAGE DEPENDENCE; AL(111); 1ST-PRINCIPLES; SPECTROSCOPY; OXIDATION;
D O I
10.1002/sia.3665
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The adsorption possibilities of oxygen atoms at Al (111) surface for different oxygen atom coverages (Theta) from 0.25 to 1ml have been studied using first principles based on density functional theory with generalized gradient approximation. The results show that the interstitial sites on Al (111) surface are relatively stable, in which binding energies are 0.6 similar to 1 eV/ atom lower than those on surface face centered cubic (fcc) sites for the different coverages. The binding energy and work function of the oxygen-adsorbed surface increase with the oxygen atom coverage. Moreover, the oxygen atom at one tetrahedral site of Al (111) subsurface becomes more and more unstable with the decrease of the coverage, and it moves up to the Al (111) surface hexagonal close packed (hcp) site at Theta = 0.25. All the octahedral absorption sites are also unstable in relatively lower coverages (Theta = 0.5 and 0.25). The bond length and overlap population between Al and O, including the relaxation effects on the oxygen atom coverage are discussed. Copyright (C) 2010 John Wiley & Sons, Ltd.
引用
收藏
页码:940 / 944
页数:5
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