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

Yıl 2018, Cilt: 6 Sayı: 4, 791 - 807, 01.08.2018

Songül Taran Haydar Arslan

https://doi.org/10.29130/dubited.396582

Cited By: 1

Öz

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 the
MgO(001) surface have been investigated. In addition, the epitaxial properties of nanoalloys on MgO(001) surface have been discussed.

Anahtar Kelimeler

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

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

Öz

Bu
çalışmada, MgO(001) yüzeyi
üzerinde desteklenen Co_nAu_m(n+m=100)  ve Co_nPd_m(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 Co_nAu_m
ve Co_nPd_mikili
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

Kaynakça

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