Nuclear dynamics and phase polymorphism in solid formic acid

Literature Information

Publication Date 2017-03-13
DOI 10.1039/C7CP00997F
Impact Factor 3.676
Authors

Kacper Drużbicki, Giovanni Romanelli, Matthias J. Gutmann, Svemir Rudić, Silvia Imberti


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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