Density Functional Study on the Geometries and Magnetic Properties of Bimetallic Clusters:Au_nM~-(1≤

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The geometries,relative stabilities,energy gaps,binding energies,frequencies,electronic structures and magnetic properties of the AunM- clusters(1≤n≤8;M=In,Tl) are systematically investigated by the first-principles method at the PW91PW91 level with the basis set of CEP-121 G.The results show that doping with a single In/Tl atom can dramatically affect the ground-state geometries of gold clusters.The energy calculations show that the M-doped can enhance the stability of Aun+1- clusters and change their chemical activities.NPA results show charge transfers occur among the atoms and valence electrons within one atom.The calculated energy gap shows the same odd-even alternation tendency with cluster size.Furthermore,both the total and local magnetic moments display an obvious even-odd alternation phenomenon with the increase of gold atoms. The geometries, relative stabilities, energy gaps, binding energies, frequencies, electronic structures and magnetic properties of the AunM-clusters (1 ≦ n ≦ 8; M = In, Tl) are systematically investigated by the first-principles method at the PW91PW91 level with the basis set of CEP-121 G.The results show that doping with a single In / Tl atom can dramatically affect the ground-state geometries of gold clusters. the energy calculations show that the M-doped can enhance the stability of Aun + 1- clusters and change their chemical activities. NPA results show charge transfers occur among the atoms and valence electrons within one atom. The calculated energy gap shows the same odd-even alternation tendency with cluster size. Both further, both the total and local magnetic moments display an obvious even-odd alternation phenomenon with the increase of gold atoms.
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