Changes in density of states caused by chemisorption

Abstract

The process of chemisorption is studied via the change in density of states when an adatom with a single level Ea bonds by a hopping parameter V to the (100) surface of an s-band simple cubic crystal. As V increases, the bond changes from a perturbative regime to the formation of a surface complex. Investigations of local and layer-summed show this dimerlike structure to be well localized near the bond. Steric effects (binding-site symmetry) are easily introduced. A damping parameter can be added to simulate decay effects of surface probes. Application of the model to photoemission angular-averaged and angular-resolved difference spectra for light gases on tungsten gives understanding of the bonding peak near the bottom of the band, of the depletion of states near the Fermi energy, and of the slight shifting of the energy-momentum-conserving peak.