Surface chemical state of SiC powder and its simulation for inner shell

Abstract

Si2p binding energy of α-SiC was smaller than that of β-SiC by an XPS measurement. In this study, the Si2p orbital energies of several SiC clusters were calculated by a DV-Xα method. For a ground state calculation, the Si2p orbital energy ranged from 85 to 89 eV. These data were not depend on the cluster size and were over 10 eV smaller than the Si2p binding energy by the XPS measurement. This difference was considered that a relaxation energy of the Si2p orbital.