| Literature DB >> 29167559 |
Nguyen Minh Tam1,2, Ngo Tuan Cuong3, Hung Tan Pham4, Nguyen Thanh Tung5.
Abstract
An investigation on structure, stability, and magnetic properties of singly doped Au19M (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 Au20. Stable sextet Au19Cr 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 Au19M clusters.Entities:
Year: 2017 PMID: 29167559 PMCID: PMC5700080 DOI: 10.1038/s41598-017-16412-3
Source DB: PubMed Journal: Sci Rep ISSN: 2045-2322 Impact factor: 4.379