Understanding of multimetallic cluster growth

Stefan Mitzinger, Lies Broeckaert, Werner Massa, Florian Weigend () and Stefanie Dehnen ()
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Stefan Mitzinger: Fachbereich Chemie and Wissenschaftliches Zentrum für Materialwissenschaften, Universität Marburg, Hans-Meerwein-Straße
Lies Broeckaert: Fachbereich Chemie and Wissenschaftliches Zentrum für Materialwissenschaften, Universität Marburg, Hans-Meerwein-Straße
Werner Massa: Fachbereich Chemie and Wissenschaftliches Zentrum für Materialwissenschaften, Universität Marburg, Hans-Meerwein-Straße
Florian Weigend: Institut für Nanotechnologie, Karlsruher Institut für Technologie
Stefanie Dehnen: Fachbereich Chemie and Wissenschaftliches Zentrum für Materialwissenschaften, Universität Marburg, Hans-Meerwein-Straße

Nature Communications, 2016, vol. 7, issue 1, 1-10

Abstract: Abstract 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.

Date: 2016
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DOI: 10.1038/ncomms10480

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