Electronic states and scanning tunneling spectroscopy image of monolayer graphite on a nickel (111) surface by the DV-Xα method

Abstract

The electronic structure of monolayer graphite formed on a Ni(111) surface is studied using the LCAO discrete variational Xα (DV-Xα) method. As the results of numerical calculation, we found splitting of graphite π bands and strong orbital mixing with the substrate at the K point, and about 0.8 eV raising of the Fermi level. This band splitting is predicted to cause an interesting effect on scanning tunneling microscopy (STM) images.