Structural and dynamics properties of double icosahedral Pd-Ag-Pt trimetallic clusters
Yükleniyor...
Dosyalar
Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
World Scientific Publ Co Pte Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Optimization, DFT, melting, palladium, platinum, silver, Global Optimization, Nanoparticles, Au, Dissociation, Adsorption, Cu, Simulations, Stabilities, Nanoalloys, Capacity
Kaynak
International Journal Of Modern Physics B
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
34
Sayı
8
