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Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters
We report a parameterization of the second-order density-functional tight-binding (DFTB2) method for the quantum chemical simulation of phosphine-ligated nanoscale gold clusters, metalloids, and gold surfaces. Our parameterization extends the previously released DFTB2 “auorg” parameter set by connec...
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| Publicat a: | Chem Sci |
|---|---|
| Autors principals: | , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
The Royal Society of Chemistry
2020
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8163209/ https://ncbi.nlm.nih.gov/pubmed/34094493 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc04514d |
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