Density Functional Study on the Geometries and Magnetic Properties of Bimetallic Clusters: AunM- (1≤n≤8; M = In, Tl)

作者：Song Xiao-Hui; Zhang Cai-Yun^*

来源：Chinese Journal of Structural Chemistry, 2015, 34(11): 1633-1640.

DOI：10.14102/j.cnki.0254-5861.2011-0705

• density functional theory
• geometric structure
• electronic and magnetic properties

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-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 Au-n+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.

• 出版日期2015-11
• 单位山西师范大学