Computational reconstitution of crystal structures and (p,T) phase diagrams of benzene C6H6 and hexachlorobenzene C6Cl6 |
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Authors: | M-M Thiéry C Rérat |
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Institution: | 1. Physique des Milieux Condensés, CNRS, UMR 7602, Université P. et M , Curie, B77, 4 Place Jussieu, F-75252, Paris Cedex, 05;2. Cristallographie, CNRS , 1 place Aristide Briand, F-92195, Meudon Cedex |
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Abstract: | Abstract With a simplified dynamical model for molecular packing analysis, crystal and molecular structures of benzene C6H6 and hexachlorobenzene C6H6 were investigated. This model includes thermal motion and molecular deformation effects. Several crystalline structures have been found by the calculation. They are compared to experimental structures determined at various temperatures and pressures, by X-ray diffraction or neutron scattering. A schematic (p, T) phase diagram is suggested for each compound. |
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Keywords: | Benzene hexachlorobenzene crystal structures high pressure (p T) phase diagram |
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