摘要
First-principle calculations based on density functional theory were used to study the adsorption of atomic sulfur and carbon on the Mg(0001) surface in a wide range of coverages from 1/4 ML(monolayer) to 1 ML. It is found that the adsorption of atomic S and C on the high coordinate hollow site is more energetically favorable than that on other adsorption sites. S atom is favorable to be adsorbed at on-surface site and C atom is favorable to be adsorbed at subsurface site. The results suggest that when the coverage increases, the binding energy for S and C atoms will decrease and the interaction between adsorbed atoms tends to be stronger. It indicates that as coverage increases, S-Mg and C-Mg interaction weakens.
First-principle calculations based on density functional theory were used to study the adsorption of atomic sulfur and carbon on the Mg（0001） surface in a wide range of coverages from 1/4 ML（monolayer） to 1 ML. It is found that the adsorption of atomic S and C on the high coordinate hollow site is more energetically favorable than that on other adsorption sites. S atom is favorable to be adsorbed at on-surface site and C atom is favorable to be adsorbed at subsurface site. The results suggest that when the coverage increases, the binding energy for S and C atoms will decrease and the interaction between adsorbed atoms tends to be stronger. It indicates that as coverage increases, S-Mg and C-Mg interaction weakens.
出处
《中国有色金属学会会刊：英文版》
CSCD
2006年第B01期253-256,共4页
Transactions of Nonferrous Metals Society of China
关键词
原子硫
原子碳
镁合金
杂质
表面
吸附
广义梯度逼近
密度函数理论
adsorption
chemisorptions
density function theory
generalized gradient approximation
high coordinate
charge density
