Density functional theory method on the binary-alloy clusters AgmXn(X=In,Ga;m+n=5)
Since the precise configurations of clusters are beneficial to composition,size and surface structures of clusters at the atomic level.So it is necessary to study the structure and stability of clusters because physical and chemical properties of the clusters could be affected by the change of any atom in the clusters.The structures and stabilities of the ground state alloy clusters AgmXn(X=In,Ga;m+n=5)are the first predicted by using density functional theory at B3LYP level.The binding energies the vertical ionization energies,the vertical affinity energies of AgmXn(X=In,Ga;m+n=5)clusters are calculated.Meanwhile,the pictures of HOMO and LUMO,HOMO energies,LUMO energies and energy gaps of the ground state AgmXn(X=In,Ga;m+n=5)clusters are investigated.
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