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Home page > LPCNO > Seminars > 2013 > A Theoretical Contribution to the Understanding of the Structure and Properties of Molybdenum Cluster Materials

A Theoretical Contribution to the Understanding of the Structure and Properties of Molybdenum Cluster Materials

Date : 18/04/2013 à 14:00

Titre : A Theoretical Contribution to the Understanding of the Structure and Properties of Molybdenum Cluster Materials

Intervenant : Régis Gautier

Provenance : Institut des Sciences Chimiques de Rennes, École Nationale Supérieure de Chimie de Rennes, France

Salle : Salle de Séminaire

Résumé: Among the promising developments in materials science, metal cluster compounds have been the subject of increasing interest for the last 10 years. As defined by Cotton, these clusters are metallic aggregates that exhibit different nuclearities, wherein metal atoms are directly connected by metal−metal bonds [1]. The number of electrons involved in these metal−metal bonds influences the general properties of the aggregates. In particular, their delocalization on the whole cluster leads to a wide range of specific physical properties such as luminescence [2] and molecular magnetism [3] that are of interest in different application areas.

Among the various families of metal clusters that encompass 3d, 4d, and 5d elements, inorganic molybdenum cluster compounds present one of the most interesting and richest crystallochemistries in terms of the diversity and complexity of structural edifices [4]. Indeed, a very large number of nuclearities and geometries are encountered, from the simplest cluster made of triply bonded pairs of Mo atoms found in LaR4Mo36O52 [5] to infinite chains of face-sharing octahedral clusters found in Tl2Mo6Se6 [6]. Between these two compounds, a number of intermediate geometries and nuclearities are found, many of them exhibiting original properties.

Quantum chemical calculations can help in the understanding of the bonding mode of some unusual metallic architecture that can be encountered. Moreover they are especially useful to interpret spectroscopic experiments such as olid-state NMR, and physical properties. Several theoretical studies devoted to new molybdenum cluster compounds and their physical properties will be shown.

1. Cotton, F. A. Inorg. Chem. 1964, 3, 1217.
2. Maverick, A. W.; Harry, H. B. J. Am. Chem. Soc. 1981, 103, 1298.
3. Peric, B.; Cordier, S.; Cuny, J; Gautier, R.; Guizouarn, T.; Planinic, P. Chem.−Eur. J. 2011, 17, 6263.
4. (a) Simon, A. in Clusters and Colloids: From Theory to Application; Schmidt, G., Ed.; Verlag Chemie: Weinheim, 1994; pp 373; (b) Perrin, C. J. Alloys Compd. 1997, 263−264, 10. Barrier, N.; Fontaine, B.; Pierrefixe, S.; Gautier, R.; Gougeon, P. Inorg. Chem. 2009, 48, 3848.
5.6. (a) Potel, M.; Chevrel, R.; Sergent, M. J. Solid State Chem. 1980, 35, 286; (b) Murugan, P.; Kumar, V.; Kawazoe, Y.; Otta, N. Appl. Phys. Lett. 2008, 92, 203112.