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2025245 
Journal Article 
Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds 
Moreira, NeyH; Dolgonos, G; Aradi, B; da Rosa, AL; Frauenheim, T 
2009 
Yes 
Journal of Chemical Theory and Computation
ISSN: 1549-9618
EISSN: 1549-9626 
5 
3 
605-614 
English 
26610226 
WOS:000264085600017 
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.