Anion-Radical Oxygen Centers in Small (AgO)n Clusters: Density Functional Theory Predictions Full article
Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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Output data | Year: 2013, Volume: 560, Pages: 37-41 Pages count : 5 DOI: 10.1016/j.cplett.2012.12.059 | ||||||
Tags | Density functional theory; Oxygen; Stoichiometry | ||||||
Authors |
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Affiliations |
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Funding (3)
1 | Russian Foundation for Basic Research | 10-03-00441 |
2 | Siberian Branch of the Russian Academy of Sciences | 130 |
3 | Zamaraev International Charitable Scientific Foundation |
Abstract:
Anion-radical form of the oxygen centers O− is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferromagnetic with appreciable spin density at the oxygen centers. In contrast to these clusters, the Ag2O model cluster have no unpaired electrons in the ground state. The increased O/Ag ratio in the oxide particles is proved to be responsible for the spin density at oxygen centers.
Cite:
Trushin E.V.
, Zilberberg I.L.
Anion-Radical Oxygen Centers in Small (AgO)n Clusters: Density Functional Theory Predictions
Chemical Physics Letters. 2013. V.560. P.37-41. DOI: 10.1016/j.cplett.2012.12.059 WOS Scopus РИНЦ
Anion-Radical Oxygen Centers in Small (AgO)n Clusters: Density Functional Theory Predictions
Chemical Physics Letters. 2013. V.560. P.37-41. DOI: 10.1016/j.cplett.2012.12.059 WOS Scopus РИНЦ
Files:
Full text from publisher
Dates:
Submitted: | Aug 20, 2012 |
Accepted: | Dec 28, 2012 |
Published online: | Jan 8, 2013 |
Published print: | Feb 27, 2013 |
Identifiers:
Web of science | WOS:000315160500007 |
Scopus | 2-s2.0-84874114712 |
Elibrary | 20434896 |
Chemical Abstracts | 2013:214030 |
Chemical Abstracts (print) | 158:400540 |
OpenAlex | W1986339737 |