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Alkali metal atom adsorption on-top of the F 0s defective center of MgO(001) surface

  • Materials Science and Chemical Engineering
  • Published:
Journal of Shanghai University (English Edition)

Abstract

A plane wave density functional theory method was used to investigate the adsorption properties of isolated alkali metal atoms, including Li, Na, K, Rb and Cs on-top of the F 0s defective center of MgO(001) surface. Among all the alkali metals, the lithium atom binds most strongly with the highest adsorption energy of 0.67 eV and the shortest distance of about 0.257 nm between metal and the surface, the binding energy for the sodium atom comes second, and just half of this value for the other alkali metal atoms. The relatively strong interaction of Li with the F 0s center can be explained by a more covalent bonding involved, evidenced by results of both the projected density of states and the projected charge density. The bonding mechanism is discussed in detail.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Shanghai University, Shanghai, 200072, P. R. China

    Xu Zhang  (张 旭), Run Xu  (徐 闰) & Lin-jun Wang  (王林军)

  2. Department of Physics, College of Sciences, Shanghai University, Shanghai, 200444, P. R. China

    Feng Hong  (洪 峰)

Authors
  1. Xu Zhang  (张 旭)
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  2. Run Xu  (徐 闰)
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  3. Lin-jun Wang  (王林军)
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  4. Feng Hong  (洪 峰)
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Corresponding author

Correspondence to Run Xu  (徐 闰).

Additional information

Project supported by the National Natural Science Foundation of China (Grant No.60877017), and the Innovation Program of Shanghai Municipal Education Commission (Grant No.08YZ04)

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Zhang, X., Xu, R., Wang, Lj. et al. Alkali metal atom adsorption on-top of the F 0s defective center of MgO(001) surface. J. Shanghai Univ.(Engl. Ed.) 15, 223–228 (2011). https://doi.org/10.1007/s11741-011-0725-3

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  • DOI: https://doi.org/10.1007/s11741-011-0725-3

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