Clarification of Au dimer adsorption sites on Si (111)-7 × 7 surface by AFM/KPFM

Abstract Atomic-scale surface adsorption has been a significant research topic in recent years, with a particular emphasis on the adsorption properties of Au/Si(111)-7 × 7, which are vitally important for pioneering future novel semiconductor devices. Here, we investigated the adsorption of Au dimers on the Si(111)-7 × 7 surface with atomic resolution using non-contact atomic force microscopy and Kelvin probe force microscopy at room temperature. Our results show that the Au dimer adsorbs in the vicinity of the Si rest atoms, exhibiting a distinct localized electron distribution. In density functional theory calculations, three candidate Au dimer adsorption sites have been identified, and the most stable site of Au dimer adsorption aligns with experimental findings. Furthermore, the local electron transfer of Au dimer adsorption has been analyzed, confirming the distribution of electrons around the Au dimer adsorption site. This research reveals that the structure and charge transfer of adsorbed Au dimers on Si(111)-7 × 7 provide insight into the mechanism of the metal-semiconductor system.