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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Bibliografische gegevens
Gepubliceerd in:Chem Sci
Hoofdauteurs: Vuong, Van Quan, Madridejos, Jenica Marie L., Aradi, Bálint, Sumpter, Bobby G., Metha, Gregory F., Irle, Stephan
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: The Royal Society of Chemistry 2020
Onderwerpen:
Chemistry
Online toegang: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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