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

Rong, Q. -M. S., Liu, F. M., Li, X. Y., Zhao, Y. F. and Jing, X. G. Ab initio study of small coinage metal telluride clusters AunTem ( n, m = 1, 2) Chemical Papers, Vol.61, No. 4, 2007, 308-312

Document type: Článok z časopisu / Journal Article
Collection: Chemical papers  

Author(s) Rong, Q. -M. S.
Liu, F. M.
Li, X. Y.
Zhao, Y. F.
Jing, X. G.
Title Ab initio study of small coinage metal telluride clusters AunTem ( n, m = 1, 2)
Journal name Chemical Papers
Publication date 2007
Year available 2007
Volume number 61
Issue number 4
ISSN 0366-6352
Start page 308
End page 312
Place of publication Poland
Publisher Versita
Collection year 2007
Language english
Subject 250000 Chemical Sciences
Abstract/Summary 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.
 
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