Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/4163
Title: Density functional description of the bonding in the m3-chalcogenido hexanuclear octahedral clusters [Co6(m3-X)8(Pet3)6 ] (X=S, Se, Te)
Authors: Bencini, A.
Fabrizi De Biani, Fabrizia 
Uytterhoeven, M. G.
Issue Date: 1996
Project: None 
Journal: INORGANICA CHIMICA ACTA
Abstract: 
Density functional theory (DFT) in the local density approximation has been applied to describe the bonding in the μ3-chalcogenido hexanuclear cobalt clusters of formula [Co6(μ3-X)8(PR3)6] (X = S, Se, Te). The geometries of the clusters have been optimised and the bonding interactions in the sulfide derivative have been analysed using a fragment decomposition scheme. Direct metal-metal interactions are negligible. The electrochemical behaviour reported for the sulfide cluster has been rationalised.
Description: 
41591
URI: http://hdl.handle.net/20.500.12779/4163
ISSN: 0020-1693
DOI: 10.1016/0020-1693(95)04996-7
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