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Structures of gas-phase Ag-Pd nanoclusters: a computational study
- 1.0354762 - FZÚ 2011 RIV US eng J - Journal Article
Negreiros, F. R. - Kuntová, Zdeňka - Barcaro, G. - Rossi, G. - Ferrando, R. - Fortunelli, A.
Structures of gas-phase Ag-Pd nanoclusters: a computational study.
Journal of Chemical Physics. Roč. 132, č. 23 (2010), 234703/1-234703/8. ISSN 0021-9606. E-ISSN 1089-7690
Institutional research plan: CEZ:AV0Z10100521
Keywords : density functional theory * many body problems * palladium alloys * silver alloys * RGL potentional * optimalisation molecular clusters
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 2.920, year: 2010
Many-body EPs describing Pd-Pd, Ag-Ag, and Ag-Pd interactions reparametrized and used in thorough global optimization searches at sizes N=38, 60, and 100 and compositions 25%, 50%, and 75%.
Permanent Link: http://hdl.handle.net/11104/0193686
Number of the records: 1