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.
展开▼
