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

作　　者：张旭 徐闰 王林军 洪峰 

机构地区：[1]School of Materials Science and Engineering, Shanghai University [2]Department of Physics, College of Sciences, Shanghai University

出　　处：《Journal of Shanghai University(English Edition)》2011年第3期223-228,共6页上海大学学报（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No.60877017);the Innovation Program of Shanghai Municipal Education Commission (Grant No.08YZ04)

摘　　要：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 0 s 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 0 s 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.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 0 s 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 0 s 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.

关 键 词：alkali metal atom oxygen vacancy ADSORPTION MGO density functional theory （DFT） 

分 类 号：O561[理学—原子与分子物理]