Structural, Energetic and Magnetic Properties of Small Cuni Clusters

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 compared to that of spin-down (0.00-0.32eV) electrons may be interesting consequences in the case of the spin-polarized transport,where there will be no conductance for spin-up electrons in such Cu-Ni clusters and could be considered as potential candidates in spintronics and sensors.