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Atomic and electronic structures of the Rb-C(100) chemisorption system

机译：Rb-C（100）化学吸附系统的原子和电子结构

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First-principles calculations based on DFT-GGA method have been performed on Rb adsorption on C(100)(2 x 1) surface. The optimized geometries, adsorption energies have been obtained and the preferred binding sites have been determined for the coverage (Theta) of one monolayer and half a monolayer. The calculated results have shown that Rb adsorbate preferred to occupy valley-bridge sites at the coverage of 0.5 ML. At higher coverage of 1 ML, two Rb adsorbates were found to reside in pedestal site and valley-bridge site, respectively. It was also found that when Rb was adsorbed on C(100)(2 x 1) surface the work function decreases linearly with increasing coverage and reaches a minimum at Theta = 0.5 ML, at higher coverage, the work function is increased again, which may be caused by depolarization effect of the adsorbate: The adsorption behavior was found to be similar to that of Rb on Si(001) and Ge(001) surface. (c) 2006 Elsevier B.V. All rights reserved.
机译：基于DFT-GGA方法的第一性原理计算是对C（100）（2 x 1）表面的Rb吸附。获得了优化的几何形状，吸附能，并确定了一个单层和一半单层的覆盖率（Theta）的优选结合位点。计算结果表明，Rb吸附物优选以0.5 ML的覆盖率占据谷桥位。在1 ML的较高覆盖率下，发现两种Rb吸附物分别位于基座部位和谷桥部位。还发现，当Rb吸附在C（100）（2 x 1）表面上时，功函数随覆盖率的增加而线性降低，并在Theta = 0.5 ML时达到最小值，在更高的覆盖率下，功函数再次增加，从而可能是由于被吸附物的去极化作用引起的：发现吸附行为与Rb在Si（001）和Ge（001）表面的吸附行为相似。 （c）2006 Elsevier B.V.保留所有权利。

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