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DFT Study of Alkali Metal Atom Adsorption on Defect-Free MgO(001) Surface
Run Xu*,Wei-ming Gong,Xu Zhang,Lin-jun Wang,Feng Hong
Author NameAffiliationE-mail
Run Xu* School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China runxu@sta?.shu.edu.cn 
Wei-ming Gong School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China  
Xu Zhang School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China  
Lin-jun Wang School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China  
Feng Hong Department of Physics, Shanghai University, Shanghai 200444, China  
Abstract:
The adsorption of isolated alkali metal atoms (Li, Na, K, Rb, and Cs) on defect-free sur-face 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.
Key words:  Alkali metal atom, Adsorption, Density functional theory
FundProject:
密度泛函理论研究碱金属原子在完美氧化镁(001)表面的吸附
徐闰*,贡伟明,张旭,王林军,洪峰
摘要:
基于平面波赝势法的密度泛函理论系统地研究了孤立碱金属原子(锂、钠、钾、铷、铯)在完美氧化镁(001)表面的吸附. 锂在氧位表面上的吸附能是0.72 eV,大约是其它碱金属的3倍. 锂和表面氧之间较强的相互作用主要是来源于共价键的作用,这可由态密度和差分电荷密度的分析所证实. 讨论碱金属在MgO(001)表面吸附的成键机理.
关键词:  碱金属原子,吸附,密度泛函理论
DOI:10.1088/1674-0068/23/05/538-542
分类号: