Solid structures of benzene at high pressures: Molecular dynamics study

Yoshiteru Yonetani, Kohei Yokoi

Research output: Contribution to journalArticle

6 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1743-1750
Number of pages8
JournalMolecular Physics
Volume99
Issue number20
DOIs
Publication statusPublished - 2001 Oct 20

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ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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