ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Ab initio study of small coinage metal telluride clusters Au_nTe_m ( n, m = 1, 2)

Q. -M. S. Rong, F. M. Liu, X. Y. Li, Y. F. Zhao, and X. G. Jing

College of Science, Beijing Information, Science, and Technology University, Beijing, 100085, China

E-mail: nmtlqmd@sina.com

Received: 10 October 2006  Revised: 30 December 2006  Accepted: 2 January 2007

Abstract: The geometries of the most stable isomers of gold telluride systems AuTe, Au₂Te, and AuTe₂ are determined using the MP2 method. The aspect of gold—telluride interaction, the electron correlation, and relativistic effects on geometry and stability are investigated at the MP2 and CCSD(T) theoretical levels. The results show that the electron correlation and relativistic effects are responsible not only for gold—gold attraction but also for additional gold—telluride interaction. The gold—telluride interaction is strong enough to modify the known pattern of bare gold clusters. Both effects are essential for determining the geometry and relative stability of this type of systems.

Keywords: gold—telluride clusters - Møller—Plesset perturbation theory method - coupled cluster formalism

Full paper is available at www.springerlink.com.

DOI: 10.2478/s11696-007-0038-z

Chemical Papers 61 (4) 308–312 (2007)