title: An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System.
abstract: We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used to generate an optimized parameter set for various ZnO polymorphs. The new potential was subsequently tested for ZnO bulk, surface, and nanowire systems as well as for water adsorption on the low-index wurtzite (101̅0) and (112̅0) surfaces. By comparison to results obtained at the density functional level of theory, we show that the newly generated repulsive potential is highly transferable and capable of capturing most of the relevant chemistry of ZnO and the ZnO/water interface.
authors.affiliation: Department of Chemistry, The Ångström Laboratory, Uppsala University , Box 538, SE-751 21 Uppsala, Sweden.
authors.forename: Matti
authors.initials: M
authors.lastname: Hellström
authors.forename: Kjell
authors.initials: K
authors.lastname: Jorner
authors.forename: Maria
authors.initials: M
authors.lastname: Bryngelsson
authors.forename: Stefan E
authors.initials: SE
authors.lastname: Huber
authors.forename: Jolla
authors.initials: J
authors.lastname: Kullgren
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim
authors.forename: Peter
authors.initials: P
authors.lastname: Broqvist