DFT Study of Alkali Metal Atom Adsorption on Defect-Free MgO(001) Surface |
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| Authors: | Run Xu Wei-ming Gong Xu Zhang Lin-jun Wang Feng Hong |
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| Affiliation: | 1.School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China2.Department of Physics, Shanghai University, Shanghai 200444, China |
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| 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. |
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| Keywords: | Alkali metal atom Adsorption Density functional theory |
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