Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

The aggregation of Au atoms onto a Au dimer (Au(2)) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projection (AP) method. The unrestricted calculations...

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Detalles Bibliográficos
Autores principales: Tada, Kohei, Maruyama, Tomohiro, Koga, Hiroaki, Okumura, Mitsutaka, Tanaka, Shingo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6385026/
https://www.ncbi.nlm.nih.gov/pubmed/30704148
http://dx.doi.org/10.3390/molecules24030505

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6385026/
https://www.ncbi.nlm.nih.gov/pubmed/30704148
http://dx.doi.org/10.3390/molecules24030505

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