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Computational Methods: Transition Metal Clusters

  1. Régis Gautier,
  2. Jean-François Halet,
  3. Jean-Yves Saillard

Published Online: 15 SEP 2009

DOI: 10.1002/0470862106.ia649

Encyclopedia of Inorganic Chemistry

Encyclopedia of Inorganic Chemistry

How to Cite

Gautier, R., Halet, J.-F. and Saillard, J.-Y. 2009. Computational Methods: Transition Metal Clusters. Encyclopedia of Inorganic Chemistry. .

Author Information

  1. Ecole Nationale Supérieure de Chimie de Rennes, Rennes, France

Publication History

  1. Published Online: 15 SEP 2009


Cluster chemistry is dominated by structural aspects. Indeed, structure and bonding are strongly related to stability and properties, and cluster structures are particularly diverse and often complex. Thus, electron-counting rules, which relate structure to electron count, have been the key to the development of cluster chemistry as a distinct area of chemistry. These rules have been set up progressively along time with the help of quantum chemistry. This article deals with the recent progress on transition metal and mixed main group/transition metal cluster chemistry arising from the contribution of modern computational theory to the rationalization of structures. This article focuses on “viable” species, i.e., molecules that are isolable under reasonable conditions and deals with the exploration of the limitations of the classical electron-counting rules as well as the establishment of new rules for new structural types with the help of quantum chemical calculations.


  • electron-counting rules;
  • ligated clusters;
  • quantum chemical calculations;
  • transition-metal clusters