Au(19)M (M=Cr, Mn, and Fe) as magnetic copies of the golden pyramid

An investigation on structure, stability, and magnetic properties of singly doped Au(19)M (M=Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations. The studied clusters prefer forming magnetic versions of the unique tetrahedral Au(20). Stable sextet Au(19)Cr is i...

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Detalles Bibliográficos
Autores principales: Tam, Nguyen Minh, Cuong, Ngo Tuan, Pham, Hung Tan, Tung, Nguyen Thanh
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5700080/
https://www.ncbi.nlm.nih.gov/pubmed/29167559
http://dx.doi.org/10.1038/s41598-017-16412-3
Descripción
Sumario:An investigation on structure, stability, and magnetic properties of singly doped Au(19)M (M=Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations. The studied clusters prefer forming magnetic versions of the unique tetrahedral Au(20). Stable sextet Au(19)Cr is identified as the least reactive species and can be qualified as a magnetic superatom. Analysis on cluster electronic structures shows that the competition between localized and delocalized electronic states governs the stability and magnetic properties of Au(19)M clusters.

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