Density Functional Calculations Of The Geometric Structure, Electronic, And Magnetic Properties Of Bimetallic Cluster: Au_nM~-(1≤n≤8; M=Ga, In, T1)

Over the last decades, gold clusters with their special propertieshave obtained wide attention of experiments and theoreticalresearch. With the development of clusters research, we can findthat the influence of structure and properties of clusters is large,while changing the composition of clusters. So doped clustersresearch has obtained the wide attention. Investigating geometricorganization and electronic properties of doped clusters hasbecome one of research subjects in the field of clusters.In this paper, the equilibrium geometric, relative stabilities,electronic and magnetic properties of small clusters AunM-(1≤n≤8;M=Ga, In, Tl), in comparison with pure gold cluster anions areinvestigated systematically with in the framework of thefirst-principles density functional calculations at the PW91PW91level employing the basis set of CEP-121G. The calculations revealthat the impure M atom changes the structure of pure gold clusters.The most stable structures of AunM-(4≤n≤8) preferthree-dimensional structures. The VDE, fragmentation energies and the second-order difference energies and the HOMO–LUMO gaps forthe lowest-energy structures of AunM-and Aun+1-(1≤n≤8) clustersshow an even-odd oscillation along with the cluster size. Meanwhilethe above results indicate the doping M atom enhance the stabilityof the clusters and changed the chemical activity of Aun+1-clusters.It is must be pointed out that Au2Ga-cluster is the most stable. Theresults of natural population analysis indicate that charge transfernot only happen between different atoms also occurs at the internalelectronic shell of atom. Among the AunM-(1≤n≤8), Au atomattract electron from the Ga atom except the AuGa-cluster. For theAunM-(1≤n≤8) clusters with even number of electrons, thecorresponding total magnetic moment is zero. This may be due tothe cluster is a closed-shell system. For the atomic magneticmoment of M atom mainly comes from the price level P’scontribution.