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.

Bencini, A., FABRIZI DE BIANI, F., Uytterhoeven, M.G. (1996). Density functional description of the bonding in the m3-chalcogenido hexanuclear octahedral clusters [Co6(m3-X)8(Pet3)6 ] (X=S, Se, Te). INORGANICA CHIMICA ACTA, 244, 231-237 [10.1016/0020-1693(95)04996-7].

Density functional description of the bonding in the m3-chalcogenido hexanuclear octahedral clusters [Co6(m3-X)8(Pet3)6 ] (X=S, Se, Te)

FABRIZI DE BIANI, FABRIZIA;
1996-01-01

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.
Bencini, A., FABRIZI DE BIANI, F., Uytterhoeven, M.G. (1996). Density functional description of the bonding in the m3-chalcogenido hexanuclear octahedral clusters [Co6(m3-X)8(Pet3)6 ] (X=S, Se, Te). INORGANICA CHIMICA ACTA, 244, 231-237 [10.1016/0020-1693(95)04996-7].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11365/23418
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