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DFT Study of Alkali Metal Atom Adsorption on Defect-Free MgO(001) Surface
文献类型:期刊论文
作者:Xu Run[1]  Gong Weiming[2]  Zhang Xu[3]  Wang Linjun[4]  Hong Feng[5]  
机构: School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China; Department of Physics, Shanghai University, Shanghai 200444, China
通讯作者:Xu, R (reprint author), Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China.
年:2010
期刊名称:CHINESE JOURNAL OF CHEMICAL PHYSICS影响因子和分区
卷:23
期:5
页码范围:538-542
增刊:正刊
收录情况:SCI(E)(WOS:000284586400008)  中国科技核心期刊  CSCD(CSCD:4077473)  
所属部门:材料科学与工程学院;理学院
语言:外文
ISSN:1674-0068
被引频次:1
人气指数:60
浏览次数:60
关键词:Alkali metal atom; Adsorption; Density functional theory
摘要:
The adsorption of isolated alkali metal atoms (Li, Na, K, Rb, and Cs) on defect-free surface of MgO(001) has been systemically investigated with density functional theory using a pseudopotential plane-wave approach. The adsorption energy calculated is about -0.72 eV for the lithium on top of the surface O site and about one third of this value for the other alkali metals. The relatively strong interaction of Li with the surface O can be explained by a more covalent bonding involved, evidenced by ...More
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