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Orientation and dynamics of water molecules in beryl
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SYSNO ASEP 0575359 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Orientation and dynamics of water molecules in beryl Author(s) Chlan, V. (CZ)
Adamec, Martin (FZU-D) ORCID
Štěpánková, H. (CZ)
Thomas, V.G. (RU)
Kadlec, Filip (FZU-D) RID, ORCID, SAINumber of authors 5 Article number 124308 Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 158, č. 12 (2023)Number of pages 12 s. Language eng - English Country US - United States Keywords NMR spectroscopy ; beryl ; water molecules ; dynamical behavior Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GA20-01527S GA ČR - Czech Science Foundation (CSF) EF16_019/0000760 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Open access Institutional support FZU-D - RVO:68378271 UT WOS 000959203400001 EID SCOPUS 85151329241 DOI 10.1063/5.0131510 Annotation Behavior of individual molecules of normal and heavy water in beryl single crystals was studied by 1 H and 2H nuclear magnetic resonance spectroscopy. From temperature dependences of the spectra, we deduce that type-I water molecules embedded in the beryl voids are oriented quite differently from the view established in the literature: Different from the earlier assumptions, their H–H lines deviate by about 18 degrees from the hexagonal axis. We suggest that this is due to the molecules attaching to the oxygen atoms forming the beryl structural voids by a hydrogen bond. Our analysis shows that the molecules perform two types of movement: (i) rapid librations around the axis of the hydrogen bond and (ii) less frequent orientational jumps among the 12 possible binding sites in the beryl voids. The frequencies of the librational motions are evaluated from a simple thermodynamic model, providing good agreement with the frequencies of librations from optical experiments reported earlier.
Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2024 Electronic address https://hdl.handle.net/11104/0345146
Number of the records: 1