Chemical ordering effect on structural stability of trimetallic Cu-Au-Pt nanoalloys
Yükleniyor...
Dosyalar
Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Iop Publishing Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the structural stabilities of trimetallic 55-atom icosahedral Cu-Au-Pt nanoalloys with six different nanoalloy systems were investigated. Cu-Au-Pt nanoalloy systems were defined with fixed 13 atom and 42 atom while the loading of other two type atoms varies. The most stable structures of Cu13AunPt42-n, Au13CunPt42-n, Pt(13)Au(n)Cu(42-n,)Cu(42)Au(n)Pt(13-n,)Au(42)Cu(n)Pt(13-n)and Pt(42)Au(n)Cu(13-n)nanoalloys were optimized by using Basin-Hopping algorithm. The most stable structures were obtained at the compositions Cu(13)Au(22)Pt(20)in Cu(13)Au(n)Pt(42-n)nanoalloys, Au(13)Cu(20)Pt(22)in Au(13)Cu(n)Pt(42-n)nanoalloys and Pt(13)Au(24)Cu(18)in Pt(13)Au(n)Cu(42-n)nanoalloys. For Cu42AunPt13-n, Au(42)Cu(n)Pt(13-n)and Pt(42)Au(n)Cu(13-n)nanoalloys, the most stable structures were obtained at the compositions Cu(42)Au(5)Pt(8,)Au(42)Cu(5)Pt(8)and Pt42Au12Cu1, respectively. The chemical ordering effect on optimized structures and segregation tendency of Cu, Au and Pt atoms were described by bond order parameter and order parameter (R), respectively. While segregation, mixing and transition from segregation to mixing were observed in nanoalloys with fixed 13 atom, only segregation was observed in nanoalloys with fixed 42 atom. Au and Pt atoms have a strong tendency to locate on surface and in the core region, respectively with the general tendency of Cu atoms locating closer to Pt atoms than Au atoms.
Açıklama
Anahtar Kelimeler
trimetallic nanoalloys, copper, gold, platinum, optimization, Pd-Pt, Bimetallic Clusters, Magnetic-Properties, Transition-Metals, Optimization, Nanoparticles, Ag, Rh, Segregation, Reduction
Kaynak
Physica Scripta
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
95
Sayı
8
