title: Hydrogen-induced surface metallization of beta-SiC(100)-(3x2) revisited by density functional theory calculations.
abstract: Recent experiments on the silicon terminated (3 x 2)-SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the stabilization of a neighboring dangling bond row. Here, on the basis of density-functional calculations, we show that multiple-layer adsorption of H at the reconstructed surface is compatible with a different geometry: in addition to saturating the topmost Si dangling bonds, H atoms are adsorbed at rather unusual sites, i.e., stable bridge positions above third-layer Si dimers. The results thus suggest an alternative interpretation for the electronic structure of the metallic surface.
authors.affiliation: INFM-S3 National Center on nanoStructures and bioSystems at Surfaces, Dipartimento di Fisica, Università di Modena e Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy. rosa@unimore.it
authors.forename: R
authors.initials: R
authors.lastname: Di Felice
authors.forename: C M
authors.initials: CM
authors.lastname: Bertoni
authors.forename: C A
authors.initials: CA
authors.lastname: Pignedoli
authors.forename: A
authors.initials: A
authors.lastname: Catellani