MgO(001) Yüzeyi Üzerinde Desteklenen AuN, PdN ve 1:1 Oranına Sahip (AuPd)N (N=50, 100, 150, 200) Nano Atom Yığınlarının Yapısal Özellikleri

Bu çalışmada, MgO(001) yüzeyi üzerinde desteklenen toplam atom sayısı N= 50,100, 150 ve 200 olan Au ve Pd atom yığınları ile atom sayısı bakımından 1:1 (%50-%50) oranına sahip AuPd ikili metal nanoalaşımların yapısal özellikleri incelenmiştir. Tekli ve ikili metal atom yığınlarının en kararlı yapılarını veren global minimumları Basin-Hopping optimizasyon yöntemi kullanılarak incelenmiştir. Basin-Hopping algoritmasında kararlı durumlar çalkalama hareketi (move shake) yötemi ile araştırılmıştır. Au, Pd atom yığınlarının ve Au-Pd nanoalaşımların global minimum yapıları incelenirken atomlar arası etkileşmelerde Gupta çok cisim potansiyel enerji fonksiyonu kullanılmıştır. Optimizasyonu yapılan nanoparçacıkların MgO(001) yüzeyi üzerindeki epitaksiyel yerleşimleri ve koordinasyon sayıları nano parçacık büyüklüğüne bağlı olarak incelenmiştir.

The Structural Properties of AuN, PdN and 1:1 ratio (AuPd)N (N=50, 100, 150, 200) Nano Clusters Adsorbed on MgO(001)

In this study, the structural properties of pure Au and pure Pd clusters with AuPd 1:1 ratio bimetallic nanoalloys supported on Mgo(001) surface were investigated for sizes N=50,100,150 and 200. The global minimum structure of monometallic and bimetallic clusters were studied by Basin-Hopping algorithm. In this algorithm, the stable states of clusters are searched with shake move. Gupta many body potential energy function was used to describe the interatomic interactions for the global optimization of Au, Pd and Au-Pd nanoalloys. The epitaxial growth and coordination number of optimised nanoparticles supported by MgO(001) surface were investigated as a function of cluster sizes.

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