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Understanding of multimetallic cluster growth

Mitzinger, S.; Broeckaert, L.; Massa, W.; Weigend, F.; Dehnen, S.

Abstract (englisch): The elucidation of formation mechanisms is mandatory for understanding and planning of synthetic routes. For (bio-)organic and organometallic compounds, this has long been realized even for very complicated molecules, whereas the formation of ligand-free inorganic molecules has widely remained a black box to date. This is due to poor structural relationships between reactants and products and the lack of structurally related intermediates—due to the comparably high coordination flexibility of involved atoms. Here we report on investigations of the stepwise formation of multimetallic clusters, based on a series of crystal structures and complementary quantum-chemical studies of (Ge2As2)2−, (Ge7As2)2−, [Ta@Ge6As4]3−, [Ta@Ge8As4]3− and [Ta@Ge8As6]3−. The study makes use of efficient quantum-chemical tools, enabling the first detailed screening of the energy hypersurface along the formation of ligand-free inorganic species for a semi-quantitative picture. The results can be generalized for an entire family of multimetallic clusters.

Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Jahr 2016
Sprache Englisch
Identifikator DOI: 10.1038/ncomms10480
ISSN: 2041-1723
URN: urn:nbn:de:swb:90-538831
KITopen ID: 1000053883
HGF-Programm 43.21.04; LK 01
Erschienen in Nature Communications
Band 7
Seiten 10480
Schlagworte Chemical sciences; Inorganic chemistry; Materials science
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