AunHgm Clusters: Mercury Aurides, Gold Amalgams, or van der Waals Aggregates?

作者：Zaleski Ejgierd Patryk; Pyykko Pekka^*

来源：Journal of Physical Chemistry A, 2009, 113(45): 12380-12385.

DOI：10.1021/jp810423j

The class of bimetallic clusters, AunMm (M = Zn, Cd, Hg), is calculated at the ab initio level using the DFT, RI-MP2, and CCSD(T) methods. For the triatomic Au2M (M = Zn, Cd), the auride-type linear Au-M-Au structures are preferred; for Au2Hg, the linear Au-Au-Hg "amalgam" is preferred. The mixed cation [HgAuHg](+), an analog of the known solid-state species Hg-3(2+), is predicted. For larger AunHgm clusters, the results are similar to the isoelectronic Au-n(M-) anions. Several local minima and transition states are identified. All are found to be planar.

• 出版日期2009-11-12