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Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds

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Ney H. Moreira*, Grygoriy Dolgonos, Bálint Aradi, Andreia L. da Rosa and Thomas Frauenheim

Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany

J. Chem. Theory Comput., 2009, 5 (3), pp 605–614

DOI: 10.1021/ct800455a

Publication Date (Web): February 6, 2009

* Corresponding author e-mail: henrique.ney@bccms.uni-bremen.de.

Section:

General Physical Chemistry

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.

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