DFT Study of Alkali Metal Atom Adsorption on Defect-Free MgO(001) Surface

被引：7
|
作者：
Xu, Run [1 ]
Gong, Wei-ming [1 ]
Zhang, Xu [1 ]
Wang, Lin-jun [1 ]
Hong, Feng [2 ]
机构：
[1] Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China
[2] Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2010年 / 23卷 / 05期
关键词：
Alkali metal atom; Adsorption; Density functional theory; TOTAL-ENERGY CALCULATIONS; MGO; MGO(100); DENSITY; LI; EXCHANGE; METHANE; WATER; NA;
D O I：
10.1088/1674-0068/23/05/538-542
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
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 results of both the projected density of states and the charge density difference. The bonding mechanism is discussed in detail for all alkali metals.
引用
收藏
页码：538 / 542
页数：5
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