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DOE OSTI · 3002045

Structure and spectroscopy of graphite monofluoride

Morton, Katherine M. [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source] (ORCID:000900046249308X)·Fortes, A. Dominic [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source]·Nye, Daniel W. [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source]·Taylor, James D. [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source]·Daemen, Luke L. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)]·Kolesnikov, Alexander I. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000319404649)·Fanelli, Victor R. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000284962244)·Stone, Matthew B. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000178849715)·Ramirez-Cuesta, Anibal J. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000312310068)·Cheng, Yongqiang [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000232634812)·Leich, Valeri [Evonik Operations GmbH–Creavis, Marl (Germany)]·Albers, Peter W. [Evonik Technology & Infrastructure GmbH, Hanau-Wolfgang (Germany)]·Dawson, Daniel M. [Univ. of St. Andrews, Scotland (United Kingdom)] (ORCID:0000000281104535)·Parker, Stewart F. [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source] (ORCID:0000000232282570)
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Abstract

The structure of graphite monofluoride, (CF) n , has been debated since its discovery in 1934. In this work, we investigate a commercial graphite monofluoride by vibrational spectroscopy (infrared, Raman and the first inelastic neutron scattering spectra of this material). The spectroscopy shows that the material contains unreacted graphite and the partially fluorinated product dicarbon fluoride, (C 2 F) n , We evaluate the previously proposed $P\bar{6}m2$ and $P\bar{3}m1$ structures using computational methods and find F···F contacts render the $P\bar{6}m2$ structure dynamically unstable. We propose two alternative structures, $Cmc2_1$ $P6_3mc$, generated by displacement of one layer relative to another and find that $Cmc2_1$ is also dynamically unstable. The calculations are validated by comparison of calculated and observed INS spectra

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Density functional theoryGraphite monofluorideInelastic neutron scattering spectroscopyInfrared spectroscopyNeutron diffractionRaman spectroscopy

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Morton, Katherine M. [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source] (ORCID:000900046249308X), Fortes, A. Dominic [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source], Nye, Daniel W. [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source], Taylor, James D. [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source], Daemen, Luke L. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)], Kolesnikov, Alexander I. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000319404649), Fanelli, Victor R. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000284962244), Stone, Matthew B. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000178849715), Ramirez-Cuesta, Anibal J. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000312310068), Cheng, Yongqiang [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000232634812), Leich, Valeri [Evonik Operations GmbH–Creavis, Marl (Germany)], Albers, Peter W. [Evonik Technology & Infrastructure GmbH, Hanau-Wolfgang (Germany)], Dawson, Daniel M. [Univ. of St. Andrews, Scotland (United Kingdom)] (ORCID:0000000281104535), Parker, Stewart F. [Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source] (ORCID:0000000232282570). 2025-09-30. Structure and spectroscopy of graphite monofluoride. https://doi.org/10.1016/j.carbon.2025.120900

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