Au(n)Hg(m) clusters: mercury aurides, gold amalgams, or van der Waals aggregates?

Patryk Zaleski-Ejgierd; Pekka Pyykkö

doi:10.1021/jp810423j

Au(n)Hg(m) clusters: mercury aurides, gold amalgams, or van der Waals aggregates?

J Phys Chem A. 2009 Nov 12;113(45):12380-5. doi: 10.1021/jp810423j.

Authors

Patryk Zaleski-Ejgierd¹, Pekka Pyykkö

Affiliation

¹ Department of Chemistry, University of Helsinki, POB 55, A. I. Virtasen aukio 1, 00014 Helsinki, Finland.

PMID: 19228004
DOI: 10.1021/jp810423j

Abstract

The class of bimetallic clusters, Au(n)M(m) (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 Hg32+, is predicted. For larger Au(n)Hg(m) 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.