Structural and electronic effects of adatoms on metallic atomic chains in Si(111) 5 x 2-Au

Abstract

We investigate the effects of native Si adatoms on structural and electronic properties of the Si(111) 5 x 2-Au surface, a representative one-dimensional metal-chain system, by means of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. High-resolution STM images of relatively long adatom-free chain segments evidence directly the inherent x2 reconstruction, which is the essential part of a recently proposed structural model based on a renewed Au coverage of 0.7 monolayer. On the other hand, STM images for chain segments of different lengths reveal that the structural distortion induced by Si adatoms is confined in neighboring unit cells, in good agreement with DFT calculations based on that model. Si adatoms greatly affect the metallic bands of Au chains, one of which becomes fully occupied and represents a tightly confined electronic state to the distortion around Si adatoms, potentially forming short insulating segments within metallic chains. This finding provides an atomic-scale understanding of the observed gradual metal-insulator transition and atomic-scale phase separation induced by Si adatoms.