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Effect of Charge and Phosphine Ligands on the Electronic Structure of the Au(8) Cluster

[Image: see text] In this work, we use density functional theory calculations with a hybrid exchange–correlation functional and effective core pseudopotentials to determine the geometry of bare and phosphine-protected Au(8) nanoclusters and characterize their electronic structure. Au(8) clusters wer...

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Detalles Bibliográficos
Autores principales: Burgos, Juan C., Mejía, Sol M., Metha, Gregory F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648428/
https://www.ncbi.nlm.nih.gov/pubmed/31460005
http://dx.doi.org/10.1021/acsomega.9b00225