ConPdm ve ConAum (n+m=100) Nanoalaşımlarının MgO(001) Yüzeyi Üzerindeki Yapısal Özelliklerinin İncelenmesi

Bu çalışmada, MgO(001) yüzeyi üzerinde desteklenen ConAum(n+m=100) ve ConPdm(n+m=100) ikili metal nanoalaşımlarda Co atom oranının %10 ile %90 arasında değiştirilmesi sonucu her bir kompozisyonun yapısal özellikleri incelenmiştir. İkili metal nanoalaşımların global minimum(GM) yapıları Basin-Hopping optimizasyon yöntemi ile elde edilmiştir. Atomlar arası etkileşmeleri inceleyebilmek için Gupta çok cisim potansiyel enerji fonksiyonu kullanılmıştır. Optimizasyonu yapılan ConAum ve ConPdmikili metal nanoalaşımların MgO(001) yüzeyi üzerindeki yapısal özelliklerinde Au ve Pd atomlarının sebep olduğu benzerlik ve farklılıklar incelenmiştir. Ayrıca, nanoalaşımların yüzey üzerindeki epitaksiyel yerleşimleri de ele alınmıştır.

Anahtar Kelimeler:

MgO(001), İkili metal, Nanoalaşım, Optimizasyon, Epitaksi

The Investigation of Structural Properties of ConPdm and ConAum Metal Nanoalloys Supported on MgO(001) Surface

In this study, structural properties of all compositions of ConPdm(n+m=100) and ConAum(n+m=100) bimetallic nanoalloys have been investigated in the range 10-90 at.%Co. Global minimum(GM) structures of bimetallic nanoalloys have been examined by Basin-Hopping optimization method. Gupta many body potential energy function has been used for investigation of interatomic interactions. The similarities and differences in the structural properties caused by Au and Pd atoms of optimized ConPdm and ConAum bimetallic nanoalloys on theMgO(001) surface have been investigated. In addition, the epitaxial properties of nanoalloys on MgO(001) surface have been discussed.

Keywords:

MgO(001), Bimetallic, Nanoalloy, Optimization, Epitaxy,

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