Band gap closure, incommensurability and molecular dissociation of dense chlorine

Philip Dalladay-Simpson (), Jack Binns, Miriam Peña-Alvarez, Mary-Ellen Donnelly, Eran Greenberg, Vitali Prakapenka, Xiao-Jia Chen, Eugene Gregoryanz and Ross T. Howie ()
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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
Ross T. Howie: Center for High Pressure Science Technology Advanced Research

Nature Communications, 2019, vol. 10, issue 1, 1-7

Abstract: 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.

Date: 2019
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DOI: 10.1038/s41467-019-09108-x

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