PNNL

Abstract

First-principles calculations based on DFT-GGA method have been performed on rubidium adsorption on Si(001)(2×1) surface. The atomic and electronic structures of Si(001)(2×1)-Rb have been calculated and compared with those of Cs adsorption (J.Chem. Phys.122 (2005) 174704). It turns out that the saturation coverage of Rb is one monolayer rather than half a monolayer, similar to that of Cs adsorption. Comparison of Rb on Si(001)(2×1) with Cs adsorption showed that at saturation coverage larger alkali metal (AM) atom leads to stronger AM-AM interaction and weaker AM-Si interaction. However, for low coverage of 0.25 and 0.5 ML the Rb-Si interaction is surprisingly weaker than Cs-Si interaction. Further detailed analysis suggested that this is a consequence of depolarization effect with decreasing AM size below 1 ML coverage. For the saturation coverage the dispersion curves show that the surface is of semi-conducting character. This result does not support the direct and inverse angle-resolved photoemission investigation where a metallization is observed at saturation coverage.