摘要
The geometries, relative stabilities, energy gaps, binding energies, frequencies, electronic structures and magnetic properties of the AunM＂ clusters （l^n^8; M = In, TI） are systematically investigated by the first-principles method at the PW91PW91 level with the basis set of CEP-121G. 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＋（ 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 （l^n^8; M = In, TI） are systematically investigated by the first-principles method at the PW91PW91 level with the basis set of CEP-121G. 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＋（ 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.
