Communication
Hybrid Organic–Inorganic Frameworks: Routes for Computational Design and Structure Prediction†
Caroline Mellot-Draznieks Dr.,
Julien Dutour,
Gérard Férey Prof.,
Caroline Mellot-Draznieks Dr.
Institut Lavoisier–UMR CNRS 8637, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France, Fax: (+33) 1-3925-4358
Search for more papers by this authorJulien Dutour
Institut Lavoisier–UMR CNRS 8637, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France, Fax: (+33) 1-3925-4358
Search for more papers by this authorGérard Férey Prof.
Institut Universitaire de France, Institut Lavoisier, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France
Search for more papers by this authorCaroline Mellot-Draznieks Dr.,
Julien Dutour,
Gérard Férey Prof.,
Caroline Mellot-Draznieks Dr.
Institut Lavoisier–UMR CNRS 8637, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France, Fax: (+33) 1-3925-4358
Search for more papers by this authorJulien Dutour
Institut Lavoisier–UMR CNRS 8637, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France, Fax: (+33) 1-3925-4358
Search for more papers by this authorGérard Férey Prof.
Institut Universitaire de France, Institut Lavoisier, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France
Search for more papers by this author†
This work was supported by Centre National de la Recherche Scientifique. We thank C. Serre and F. Millange for useful assistance and discussions.
Graphical Abstract
Structure prediction of hybrid organic–inorganic frameworks is now computationally possible. The employed method embraces the concept of hybrid framework through the automated assembly of predefined organic and inorganic building units in 3D space. Crystal structures of hybrid candidates are predicted (space group, cell parameters, atomic positions; see picture), together with an estimate of their lattice energies.
Supporting Information
Supporting information for this article is available on the WWW under http://www.angewandte.org or from the author.
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
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