title: Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds.
abstract: An extended self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for Zn-X (X = H, C, N, O, S, and Zn) interactions has been derived. The performance of this new parametrization has been validated by calculating the structural and energetic properties of zinc solid phases such as bulk Zn, ZnO, and ZnS; ZnO surfaces and nanostructures; adsorption of small species (H, CO2, and NH3) on ZnO surfaces; and zinc-containing complexes mimicking the biological environment. Our results show that the derived parameters are universal and fully transferable, describing all the above-mentioned systems with accuracies comparable to those of first-principles DFT results.
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Ney H
authors.initials: NH
authors.lastname: Moreira
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Grygoriy
authors.initials: G
authors.lastname: Dolgonos
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Bálint
authors.initials: B
authors.lastname: Aradi
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Andreia L
authors.initials: AL
authors.lastname: da Rosa
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim