Structural Modelling of Vanadium Pentoxide |
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| Authors: | A Dietrich C R A Catlow B Maigret |
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| Institution: | 1. Laboratoire de Modélisation Moléculaire , 12 rue Adalbert de Baerenfels, 68300 , Saint-Louis , Bourgfelden , France;2. The Royal Institution of Great Britain , 21 Albemarle Street, London , WIX4BS , UK;3. Laboratoire de Chimie Théorique, URA CNRS 510, Université de Nancy I , B.P. 239, 54506 , Vand?uvre , Cédex , France |
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| Abstract: | Abstract Computational techniques, based on the minimization of the crystal energy with respect to atomic coordinates, are shown to predict correctly the complexity of the V2O5 crystal structure. Two main types of potential are derived, both fitted to the experimentally determined structure. One is based on integral ionic charges, the other uses partial charges. In all cases the deviations of the observed structures from the ideal model based on regular VO6 octahedra is correctly reproduced by the energy-minimization techniques. We also qualitatively reproduce some of the important macroscogic properties of this material. |
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| Keywords: | Potential model atomistic simulation vanadium pentoxide ionic polarization |
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