Metal Oxide Clusters

Experimental IR spectrum of Mg₅O₅⁺ compared to
the calculated spectrum of the global minimum
obtained by a hybrid ab inito genetic algorithm.

Metal oxide clusters are suitable model systems for studying reactive sites in heterogeneous oxidation reactions. We have in the past studied the properties of metal oxide clusters of the Va (Sb, Bi) and Vb (V, Nb, Ta) groups.

Within the DFG cluster of excellence UNICAT we are now focusing on the characterization of MgO clusters in different charge states. Although bulk MgO is a prototype oxide with a simple cubic structure, many cluster sizes show significantly different structural motifs.

Literature:
Structure determination of neutral MgO clusters – hexagonal nanotubes and cages M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka, and J. Sauer, PCCP 14 (2012) 2849.
Structural Diversity and Flexibility of MgO Gas-Phase Clusters K. Kwapien, M. Sierka, J. Döbler, J. Sauer, M. Haertelt, A. Fielicke, and G. Meijer, Angew. Chem. Int. Ed. 50 (2011) 1716.
The Structures of Vanadium Oxide Cluster – Ethene Complexes. A Combined IR Multiple Photon Dissociation Spectroscopy and DFT Calculation Study A. Fielicke, R. Mitric, G. Meijer, V. Bonačić-Koutecký, and G. von Helden, J. Am. Chem. Soc., 125 (2003) 15716.
Infrared spectroscopy of niobium oxide cluster cations in a molecular beam: identifying the clusters structures A. Fielicke, G. Meijer, and G. von Helden, J. Am. Chem. Soc., 125 (2003) 3659.
Interaction of Bismuth Oxide Cluster Cations with Alkenes and Molecular Oxygen: Bi4O6+, a Possible Reactive Center for Alkene Oxidation A. Fielicke, K. Rademann, J. Phys. Chem. A 104 (2000) 6979.