Atomic and electronic structures of rubidium adsorption on Si(001)(2 x 1) surface: Comparison with Cs/Si(001) surface
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.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 882101
- Report Number(s):
- PNNL-SA-46872; 8208; KC0201020
- Journal Information:
- Chemical Physics, Journal Name: Chemical Physics Journal Issue: 2-3 Vol. 323; ISSN CMPHC2; ISSN 0301-0104
- Country of Publication:
- United States
- Language:
- English
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