Linear Combination of Atomic Orbitals Model for the Electronic Structure ofH2on the W(001) Surface

Abstract
The electronic structure of both the bare W(001) surface and one with a saturation coverage of H atoms has been calculated for a sixteen-layer slab using a parametrized linear combination of atomic orbitals (LCAO) model. The results permit an identification of H-induced structures that have been observed in recent angle-resolved photoemission experiments.