Electronic Structure of the Conjugate Honeycomb-Chained-Trimer Model for the Au/Si(111)-(root 3 x root 3)R30 degrees Surface

Abstract

Based on density-functional theory calculations, we have examined the electronic structure of the conjugate honeycomb-chained-trimer model previously proposed for the Au/Si(111)-(root 3 x root 3)R30 degrees surface, For the optimized atomic structure, we calculate the surface band structure and simulate scanning-tunneling-microscopy (STM) images. The simulated STM images are compatible with the STM measurements, but the calculated surface band structure partly differs from angle-resolved photoelectron measurements. The present results indicate that a better model is required for the Au/Si(111)-(root 3 x root 3)R30 degrees surface.