Ab initio study of the structure and stability of MnTln (M = Cu, Ag, Au; n=1, 2) clusters

作者：Liu FengLi; Zhao YongFang^*; Li XinYing; Hao FengYou

来源：Journal of Molecular Structure (Theochem), 2007, 809(1-3): 189-194.

DOI：10.1016/j.theochem.2007.01.018

• coinage-metal thallium compounds
• MP2 theoretical level
• atomization energies
• electron correlation effects

The small coinage-metal thallium compounds MTl and M2Tl2 (M = Cu, Ag, and Au) are studied at HF, MP2 theoretical level with relativistic pseudopotentials. It is found that the butterfly structure with C-2v ((1)A(1)) symmetry for M2Tl2 (M = Cu, Ag, and An) is more stable than planar structures and the Au2Tl2 is the most stable cluster. The atomization energies and the HOMO-LUMO gap are evaluated, which indicates that doping clusters M2Tl2 are more stable than the pure clusters M-4. The electron correlation effects on geometrical structures are investigated which compact and stabilize the present species. Theoretical results of the structure and the bond lengths for Au2Tl2 are in good agreement with experimental results available.

• 出版日期2007-5-14
• 单位黑龙江大学; 哈尔滨工业大学