Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/4163
DC FieldValueLanguage
dc.contributor.authorBencini, A.en_us
dc.contributor.authorFabrizi De Biani, Fabriziaen_us
dc.contributor.authorUytterhoeven, M. G.en_us
dc.date.accessioned2021-03-30T14:42:08Z-
dc.date.available2021-03-30T14:42:08Z-
dc.date.issued1996-
dc.identifier.issn0020-1693en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12779/4163-
dc.description41591en_US
dc.description.abstractDensity 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.en_US
dc.language.isoenen_US
dc.relationNoneen_US
dc.relation.ispartofINORGANICA CHIMICA ACTAen_US
dc.titleDensity functional description of the bonding in the m3-chalcogenido hexanuclear octahedral clusters [Co6(m3-X)8(Pet3)6 ] (X=S, Se, Te)en_US
dc.typeArticleen_US
dc.identifier.doi10.1016/0020-1693(95)04996-7en_US
dc.identifier.scopus2-s2.0-0039333693en_US
dc.identifier.isiWOS:A1996UF70100013en_US
dc.relation.volume244en_US
dc.description.firstpage231en_US
dc.description.lastpage237en_US
dc.description.thirdmissionNot applicableen_US
item.cerifentitytypePublications-
item.grantfulltextnone-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeArticle-
item.fulltextNo Fulltext-
crisitem.author.orcid0000-0002-1698-5858-
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