【摘 要】
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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 o
【机 构】
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School of Materials Science and Engineering,Department of Physics
论文部分内容阅读
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.
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