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Issue 13, 2017
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Nuclear dynamics and phase polymorphism in solid formic acid

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Abstract

We apply a unique sequence of structural and dynamical neutron-scattering techniques, augmented with density-functional electronic-structure calculations, to establish the degree of polymorphism in an archetypal hydrogen-bonded system – crystalline formic acid. Using this combination of experimental and theoretical techniques, the hypothesis by Zelsmann on the coexistence of the β1 and β2 phases above 220 K is tested. Contrary to the postulated scenario of proton-transfer-driven phase coexistence, the emerging picture is one of a quantitatively different structural change over this temperature range, whereby the loosening of crystal packing promotes temperature-induced shearing of the hydrogen-bonded chains. The presented work, therefore, solves a fifty-year-old puzzle and provides a suitable framework for the use neutron-Compton-scattering techniques in the exploration of phase polymorphism in condensed matter.

Graphical abstract: Nuclear dynamics and phase polymorphism in solid formic acid

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Publication details

The article was received on 14 Feb 2017, accepted on 13 Mar 2017 and first published on 13 Mar 2017


Article type: Paper
DOI: 10.1039/C7CP00997F
Citation: Phys. Chem. Chem. Phys., 2017,19, 9064-9074
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    Nuclear dynamics and phase polymorphism in solid formic acid

    M. Krzystyniak, K. Drużbicki, G. Romanelli, M. J. Gutmann, S. Rudić, S. Imberti and F. Fernandez-Alonso, Phys. Chem. Chem. Phys., 2017, 19, 9064
    DOI: 10.1039/C7CP00997F

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