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Updated: Mar 29, 2026
Author Spotlight: Exploring Cellular Zinc Regulation Through ZnT1 Functionality
Published on: June 2, 2023
Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds
Ney H Moreira1, Grygoriy Dolgonos1, Bálint Aradi1
1Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany.
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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