Atomic Structure of the SnO2 (110) Surface

Abstract

ABSTRACTUsing a tight-binding, total-energy model, we examine atomic relaxations of the ideal stoichiometric and reduced tin oxide (110) surfaces. In both cases we find a nearly bond-length conserving rumple of the top layer, and a smaller counter-relaxation of the second layer. These calculations show no evidence of surface states in the band gap for either surface.