Theoretical study of the structures and chemical ordering of CoPd nanoalloys supported on MgO(001)

Abstract

Metal nanoalloys on oxide surface are a widely studied topic in surface science and technology. In this study, the structures of CoPd nanoalloys adsorbed on MgO(001) have been searched by basin-hopping global optimization method within an atomistic model. Two di®erent sizes (34 and 38 atom) have been considered for all compositions of CoPd/MgO(001) nanoalloys. Co and Pd atoms, for all the compositions, have cube-on-cube (001) epitaxy with substrate at interface. For both sizes, we have found that Pd rich composition nanoalloys have three layers, Co rich composition nanoalloys have four layers in morphology. Excess energy and second di®erence in energy analyzes have been performed to investigate the relative stability of nanoalloys with respect to their size and composition.

Alloying Effect on the Local Atomic Pressures of Nanoclusters

“…The interatomic interactions of the nanoclusters were modeled by using Gupta many body potential energy function [14], [15]. Gupta potential has been widely used in several studies [16]- [23]. Gupta potential energy of nanoclusters is obtained by summing over all N atoms of the repulsive pair term ( ) and the attractive many body ( ):…”

Co-M-Ni (M= Fe, Ag) Geçiş Metali Nanoalaşımlarının Yapısal, Enerjik ve Manyetik Özellikleri

“…Nanoalaşımların yapısal, manyetik ve katalitik özelliklerinin belirlenmesinde, nanoalaşımların kimyasal düzeni, yapısal morfolojisi ve kompozisyon çeşitliliği önemli rol oynamaktadır (Taran et al 2020b, Taran 2019, Calvo 2013, Taran and Arslan 2020, Taran et al 2016…”

Kesilmiş Oktahedron Yapısına Sahip PdnPt(6-n)Au32 Nanoalaşımlarının Erime Dinamiği

“…Son yıllarda, küçük boyut ve geniş yüzey alanlarıyla ikili ve üçlü metal atom topakları, üstün katalitik performansları nedeniyle büyük dikkat çekmektedir [1][2][3][4][5][6][7][8][9][10][11][12]. Nanoalaşımların bu üstün katalitik özelliklerini sağlayan fiziksel ve kimyasal özellikleri, büyük yüzey / hacim oranları ile yakından ilgilidir [13,14].…”