Citation: SONG Xiao-Hui, ZHANG Cai-Yun. Density Functional Study on the Geometries and Magnetic Properties of Bimetallic Clusters: AuⁿM^-(1≤n≤8; M=In, Tl)[J]. Chinese Journal of Structural Chemistry, ;2015, 34(11): 1633-1640. doi: 10.14102/j.cnki.0254-5861.2011-0705 shu

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

1.
Department of Chemistry and Material Science, Shanxi Normal University, Linfen, Shanxi 041004, China

Received Date: 25 May 2015
Available Online: 20 October 2015

The geometries, relative stabilities, energy gaps, binding energies, frequencies, electronic structures and magnetic properties of the Au_nM^- 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.
- density functional theory,
- geometric structure,
- electronic and magnetic properties
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