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Towards rational syntheses of the elusive metallocarbohedrenes: density functional prescriptions for electronic and geometric structures

Dance, Ian; Wenger, Eric; Harris, Hugh

Description

The metallocarbohedrenes are binary molecular clusters containing metal atoms linked by acetylenediide C2 groups. Hundreds of these molecules have been generated, detected and reacted in the gas phase since the prototype, [Ti8(C2)6], was reported in 1992, but none has yet been synthesised pure in bulk: the time gap between detection and preparation increasingly exceeds that of the fullerenes. We report here the results of density functional calculations of geometrical and electronic structure...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/91695
Source: Chemistry, A European Journal
DOI: 10.1002/1521-3765(20020802)8:15<3497::AID-CHEM3497>3.0.CO;2-W

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