The electronic structure of Si(100) 2 × 1Cl: reinterpreting ARP measurements

Abstract

The electronic density of states (DOS) for two previously proposed chlorine atom adsorption geometries on Si(100)2 × 1 have been calculated using a periodic Hartree Fock method (the program CRYSTAL). These density of states are compared with earlier angle resolved photoemission (ARP) data from the same system. From this comparison, it is concluded that a local geometry in which chlorine bonds atop one end of a silicon dimer is more consistent with the ARP data than the originally proposed geometry. This reinterpretation agrees with other recent structural studies of this surface.