Initial stages of oxygen adsorption onIn/Si(111)-4×1

Abstract

The In/Si(111)4$\ifmmode\times\else\texttimes\fi{}1$ surface with In wires is a prototypical one-dimensional electron system showing a temperature-induced structural phase transition. While most impurities are known to decrease the transition temperature $({T}_{c})$, oxygen was reported to increase the ${T}_{c}$. In order to understand the exceptional influence of oxygen, we have examined the initial stages of oxygen adsorption on the surface by scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations. Oxygen molecules were found to dissociate and adsorb as atoms on the surface. STM revealed three distinct O adsorption features as well as occasional transformations from one to another. The high-resolution images showed that all three adsorbed O features were located at the center of the In trimer at both edges of the In wire. This registry is in contradiction with the previous theoretical predictions [S. Wippermann et al., Phys. Rev. Lett. 100, 106802 (2008)]. The present DFT calculations identified two of the features as O atoms incorporated in the interstitial region between the In wire and subsurface Si layer.