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Modeling thiolate-protected gold clusters with density-functional tight-binding

✍ Scribed by Mäkinen, Ville; Koskinen, Pekka; Häkkinen, Hannu


Book ID
121419010
Publisher
Springer
Year
2013
Tongue
English
Weight
489 KB
Volume
67
Category
Article
ISSN
1434-6060

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## Abstract Parameters for the zinc ion have been developed in the self‐consistent charge density functional tight‐binding (SCC‐DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of