Structural,energetic and magnetic properties of small CuNi clusters
Tewodros Eyob Ada
Broschiertes Buch

Structural,energetic and magnetic properties of small CuNi clusters

CuNi clusters of (CuxNiy where x+y=2-11) within the frame work of density functional formalism

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In this book we have investigated the structures,energetics and magnetic properties of CuxNiy clusters(where x+y=2-11)within the frame work of density functional formalism.The calculated results show that Ni-Ni distance is the cause for the stability and structure of the clusters.The ferro-magnetism of cluster found to be depend on Ni-Ni distance,HOMO-LUMO band gap,coordination of Ni-Ni atoms and hybridization of Cu-s and Ni-d for larger clusters.This study reveals that some of the CuxNiy clusters considered to have a substantial higher HOMO-LUMO gap(0.66-2.36eV) ofspin-up electrons as compare...