Solid structures of benzene at high pressures: molecular dynamics study
- 20 October 2001
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 99 (20) , 1743-1750
- https://doi.org/10.1080/00268970110067913
Abstract
The structure of the experimentally-observed phase II of solid benzene at high pressures has been investigated through structural phase transitions in molecular dynamics simulations. Several structures are obtained by the pressure-induced phase transitions from the low-pressure phase I. Among them, the most possible structure is a high-pressure phase III with stacking faults, which is more stable than two structures previously proposed for the phase II by molecular packing analysis at high pressures. Furthermore, the experimental powder X-ray diffraction pattern for the phase II can be explained by the structure.Keywords
This publication has 24 references indexed in Scilit:
- Diffusion Equation and Distance Scaling Methods of Global Optimization: Applications to Crystal Structure PredictionThe Journal of Physical Chemistry A, 1998
- High pressure solid phases of benzene. III. Molecular packing analysis of the crystalline structures of C6H6The Journal of Chemical Physics, 1996
- Predicting the crystal structure of organic molecular materialsActa crystallographica Section B, Structural science, crystal engineering and materials, 1996
- Molecular packing analysis of benzene crystals. Part 2. Prediction of experimental crystal structure polymorphs at low and high pressureJournal of Molecular Structure: THEOCHEM, 1995
- Crystal Packing without Symmetry Constraints. 2. Possible Crystal Packings of Benzene Obtained by Energy Minimization from Multiple StartsThe Journal of Physical Chemistry, 1995
- A Heuristic Molecular-Dynamics Approach for the Prediction of a Molecular Crystal StructureBulletin of the Chemical Society of Japan, 1995
- Molecular packing analysis: prediction of experimental crystal structures of benzene starting from unreasonable initial structuresJournal of Molecular Structure: THEOCHEM, 1994
- The structure and dynamics of solid benzene. II. Molecular dynamics studiesThe Journal of Chemical Physics, 1993
- Theoretical structure of crystalline benzeneJournal of Structural Chemistry, 1986
- Theoretical structure of crystalline benzeneJournal of Structural Chemistry, 1986