| 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 |
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| 引用本文： | 徐闰,贡伟明,张旭,王林军,洪峰.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[J].化学物理学报,2010,23(5):538-542. |
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| 作者姓名： | 徐闰 贡伟明 张旭 王林军 洪峰 |
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| 作者单位： | 上海大学材料科学与工程学院，上海200072;上海大学材料科学与工程学院，上海200072;上海大学材料科学与工程学院，上海200072;上海大学材料科学与工程学院，上海200072;上海大学物理系，上海20044 |
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| 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.
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| 关 键 词： | 碱金属原子，吸附，密度泛函理论 |
| 收稿时间： | 2010/4/22 0:00:00 |
DFT Study of Alkali Metal Atom Adsorption on Defect-Free MgO(001) Surface |
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| Run Xu,Wei-ming Gong,Xu Zhang,Lin-jun Wang and Feng Hong.DFT Study of Alkali Metal Atom Adsorption on Defect-Free MgO(001) Surface[J].Chinese Journal of Chemical Physics,2010,23(5):538-542. |
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| Authors: | Run Xu Wei-ming Gong Xu Zhang Lin-jun Wang and Feng Hong |
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| Institution: | School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;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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