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Band gap closure, incommensurability and molecular dissociation of dense chlorine

Author

Listed:
  • Philip Dalladay-Simpson

    (Center for High Pressure Science Technology Advanced Research)

  • Jack Binns

    (Center for High Pressure Science Technology Advanced Research)

  • Miriam Peña-Alvarez

    (University of Edinburgh)

  • Mary-Ellen Donnelly

    (Center for High Pressure Science Technology Advanced Research)

  • Eran Greenberg

    (University of Chicago)

  • Vitali Prakapenka

    (University of Chicago)

  • Xiao-Jia Chen

    (Center for High Pressure Science Technology Advanced Research)

  • Eugene Gregoryanz

    (Center for High Pressure Science Technology Advanced Research
    University of Edinburgh)

  • Ross T. Howie

    (Center for High Pressure Science Technology Advanced Research)

Abstract

Diatomic elemental solids are highly compressible due to the weak interactions between molecules. However, as the density increases the intra- and intermolecular distances become comparable, leading to a range of phenomena, such as structural transformation, molecular dissociation, amorphization, and metallisation. Here we report, following the crystallization of chlorine at 1.15(30) GPa into an ordered orthorhombic structure (oC8), the existence of a mixed-molecular structure (mC8, 130(10)–241(10) GPa) and the concomitant observation of a continuous band gap closure, indicative of a transformation into a metallic molecular form around 200(10) GPa. The onset of dissociation of chlorine is identified by the observation of the incommensurate structure (i-oF4) above 200(10) GPa, before finally adopting a monatomic form (oI2) above 256(10) GPa.

Suggested Citation

  • Philip Dalladay-Simpson & Jack Binns & Miriam Peña-Alvarez & Mary-Ellen Donnelly & Eran Greenberg & Vitali Prakapenka & Xiao-Jia Chen & Eugene Gregoryanz & Ross T. Howie, 2019. "Band gap closure, incommensurability and molecular dissociation of dense chlorine," Nature Communications, Nature, vol. 10(1), pages 1-7, December.
    • Handle: RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-09108-x
    DOI: 10.1038/s41467-019-09108-x
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