Yb-induced(2×3)and(2×4)reconstructions on Si(100) studied by first-principles calculations and high-resolution core-level photoelectron spectroscopy

Abstract

We report here a combined theoretical and experimental study of $\text{Yb}/\text{Si}(100)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}3)$ and $\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}4)$ reconstructions by means of first-principles calculations and high-resolution core-level photoelectron spectroscopy. Energetically stable atomic structures are presented for these reconstructions. Yb atoms are found to occupy the cave sites in the structures, and the Si substrate is strongly rearranged due to Yb adsorption. It is shown that scanning tunneling microscopy images and surface core-level shifts (SCLSs) calculated for these atomic configurations agree with experimental data, giving further support to the models. In addition, by comparing our theoretical and experimental $\text{Si}\text{ }2p$ results, we discuss and interpret the atomic origins of SCLSs measured for the $\text{YbSi}(100)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}3)/(2\ifmmode\times\else\texttimes\fi{}4)$. Finally, the results presented are helpful in the analysis of $(2\ifmmode\times\else\texttimes\fi{}3)$ and $(2\ifmmode\times\else\texttimes\fi{}4)$ structures induced by other rare earth metals on Si(100).