Adsorption of CO and O2 on AumCun clusters: First principles calculations
Küçük Resim Yok
Tarih
2015
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Sa
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The adsorption of CO and O-2 molecules on Au-n (n = 2-5), Cu-n(n= 2-5), and AumCun (m= 1, 2, 3; 1 = n = 6) clusters is investigated in the framework of density functional theory. The equilibrium atomic geometry and electronic structure of each cluster are determined. It is found that Au-n (n= 2-5) clusters show strong reactivity toward CO, while they do not bind to molecular oxygen. High adsorption energy values can be obtained for odd number of Cu-n clusters for both CO and O-2 adsorptions. Cu top site is energetically preferred for the adsorption of both CO and O-2 molecules in AumCun clusters. The results of electronic density of states show an sp hybridization between Cu and O atoms in O-2 adsorbed AumCun clusters. This interaction plays a major role in their binding. The highest occupied molecular orbital and the lowest unoccupied molecular orbital energy gap values and charge density differences are presented. There are charge transfers from s and d orbital electrons of Cu to p orbitals of C and of O atoms. It is observed that O-2 adsorption on some clusters can induce half metallicity which is an ideal property for possible applications in spintronics. (C) 2015 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Nanoclusters, Density functional theory, Electronic structure, Density of states, Charge density differences
Kaynak
Thin Solid Films
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
579
