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Tytuł:
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Resolving Anharmonic Lattice Dynamics in Molecular Crystals with X-Ray Diffraction and Terahertz Spectroscopy.
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Autorzy:
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Hutereau M; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.; Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom.
Banks PA; Department of Chemistry, University of Vermont, 82 University Place, Burlington, Vermont 05405, USA.
Slater B; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
Zeitler JA; Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom.
Bond AD; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Ruggiero MT; Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom.; Department of Chemistry, University of Vermont, 82 University Place, Burlington, Vermont 05405, USA.
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Źródło:
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Physical review letters [Phys Rev Lett] 2020 Sep 04; Vol. 125 (10), pp. 103001.
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Typ publikacji:
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Journal Article
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Język:
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English
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Imprint Name(s):
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Original Publication: New York : American Physical Society
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Entry Date(s):
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Date Created: 20200921 Latest Revision: 20200922
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Update Code:
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20240105
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DOI:
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10.1103/PhysRevLett.125.103001
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PMID:
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32955315
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Molecular crystals are increasingly being used for advanced applications, ranging from pharmaceutics to organic electronics, with their utility dictated by a combination of their three-dimensional structures and molecular dynamics-with anharmonicity in the low-frequency vibrations crucial to numerous bulk phenomena. Through the use of temperature-dependent x-ray diffraction and terahertz time-domain spectroscopy, the structures and dynamics of a pair of isomeric molecular crystals exhibiting nearly free rotation of a CF_{3} functional group at ambient conditions are fully characterized. Using a recently developed solid-state anharmonic vibrational correction, and applying it to a molecular crystal for the first time, the temperature-dependent spatial displacements of atoms along particular terahertz modes are obtained, and are found to be in excellent agreement with the experimental observations, including the assignment of a previously unexplained absorption feature in the low-frequency spectrum of one of the solids.
