首页|Alkali metal atom adsorption on-top of the F0S defective center of MgO(001) surface
Alkali metal atom adsorption on-top of the F0S defective center of MgO(001) surface
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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 F0s 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 F0s 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.
alkali metal atomoxygen vacancyadsorptionMgOdensity functional theory (DFT)
ZHANG Xu、XU Ru、WANG Lin-jun、HONG Feng
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School of Materials Science and Engineering, Shanghai University, Shanghai 200072, P. R. China
Department of Physics, College of Sciences, Shanghai University, Shanghai 200444, P. R. China
国家自然科学基金Innovation Program of Shanghai Municipal Education Commission
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