Structural and dynamics properties of double icosahedral Pd-Ag-Pt trimetallic clusters
Ali Kemal Garip, Songul Taran
article (Uluslararası, Hakemli) | Yazar(lar): Ali Kemal Garip, Songul Taran | Yıl: 2020 | Dergi/Kurum: INTERNATIONAL JOURNAL OF MODERN PHYSICS B | İndeks: WOS.SCI | DOI: 10.1142/s0217979220500630 | Anahtar Kelimeler: Optimization, DFT, melting, palladium, platinum, silver — Özet: Using Monte Carlo Basin-hopping algorit
Using Monte Carlo Basin-hopping algorithm within the Gupta potential, a systematic investigation has been performed for the best chemical ordering structures of 19-atom trimetallic PdnAg(17-n)Pt2 nanoclusters with double icosahedral geometry. The structures with the lowest energy at Gupta level are then re-optimized by DFT relaxations and the DFT relaxations confirmed the lowest energy structures obtained at the Gupta level indicating the double icosahedron structure is favorable for 19-atom PdnAg(17-n)Pt2 nanoclusters. It was observed that the caloric curves exhibit a smoother transition with structural isomerizations other than a sharp jump behavior.