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arxiv: 2004.07496 · v3 · pith:3NPVFREB · submitted 2020-04-16 · physics.chem-ph

Iodine molecule modifications with high pressure

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classification physics.chem-ph
keywords diatomicpressurehighmolecularmoleculemoleculeshalogensiodine
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Metallization and dissociation are key transformations in diatomic molecules at high densities particularly significant for modeling giant planets. Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens, the formation of a \textit{connected} molecular structure takes place at pressures well below metallization. Here we show that the iodine diatomic molecule first elongates of $\sim$0.007 \AA~up to a critical pressure of $P_c$ $\backsim$7~GPa developing bonds between molecules. Then its length continuously decreases with pressure up to 15-20~GPa. Universal trends in halogens are shown and allow to predict for chlorine a pressure of 42$\pm$8~GPa for molecular bond-length reversal. Our findings tackle the molecule invariability paradigm in diatomic molecular phases at high pressures and may be generalized to other abundant diatomic molecules in the universe, including hydrogen.

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