Structure and spectroscopy of graphite monofluoride

Katherine M. Morton; A. Dominic Fortes; Daniel W. Nye; James D. Taylor; Luke L. Daemen; Alexander I. Kolesnikov; Victor R. Fanelli; Matthew B. Stone; Anibal J. Ramirez-Cuesta; Yongqiang Cheng; Valeri Leich; Peter W. Albers; Daniel M. Dawson; Stewart F. Parker

doi:10.1016/j.carbon.2025.120900

Structure and spectroscopy of graphite monofluoride

Katherine M. Morton
, A. Dominic Fortes
, Daniel W. Nye
, James D. Taylor
, Luke L. Daemen
, Alexander I. Kolesnikov
, Victor R. Fanelli
, Matthew B. Stone
, Anibal J. Ramirez-Cuesta
, Yongqiang Cheng
, Valeri Leich
, Peter W. Albers
, Daniel M. Dawson
, Stewart F. Parker

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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, (C₂F)_n, We evaluate the previously proposed P6‾m2 and P3‾m1 structures using computational methods and find F···F contacts render the P6‾m2 structure dynamically unstable. We propose two alternative structures, Cmc2₁ and P6₃mc, generated by displacement of one layer relative to another and find that Cmc2₁ is also dynamically unstable.

Original language	English
Article number	120900
Journal	Carbon
Volume	246
DOIs	https://doi.org/10.1016/j.carbon.2025.120900
State	Published - Jan 2026

Funding

This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Computing resources (time on the SCARF computer cluster for the CASTEP calculations) was provided by STFC's e-Science facility. This research has been performed with the aid of facilities at the Research Complex at Harwell, including the FT-Raman and UV–vis spectrometers. The authors would like to thank the Research Complex for access and support to these facilities and equipment.

Keywords

Density functional theory
Graphite monofluoride
Inelastic neutron scattering spectroscopy
Infrared spectroscopy
Neutron diffraction
Raman spectroscopy

Access to Document

10.1016/j.carbon.2025.120900

Cite this

@article{56c07cd30378415482cb2c0515366f19,

title = "Structure and spectroscopy of graphite monofluoride",

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, (C2F)n, We evaluate the previously proposed P6‾m2 and P3‾m1 structures using computational methods and find F···F contacts render the P6‾m2 structure dynamically unstable. We propose two alternative structures, Cmc21 and P63mc, generated by displacement of one layer relative to another and find that Cmc21 is also dynamically unstable.",

keywords = "Density functional theory, Graphite monofluoride, Inelastic neutron scattering spectroscopy, Infrared spectroscopy, Neutron diffraction, Raman spectroscopy",

author = "Morton, \{Katherine M.\} and Fortes, \{A. Dominic\} and Nye, \{Daniel W.\} and Taylor, \{James D.\} and Daemen, \{Luke L.\} and Kolesnikov, \{Alexander I.\} and Fanelli, \{Victor R.\} and Stone, \{Matthew B.\} and Ramirez-Cuesta, \{Anibal J.\} and Yongqiang Cheng and Valeri Leich and Albers, \{Peter W.\} and Dawson, \{Daniel M.\} and Parker, \{Stewart F.\}",

note = "Publisher Copyright: {\textcopyright} 2025 The Authors",

year = "2026",

month = jan,

doi = "10.1016/j.carbon.2025.120900",

language = "English",

volume = "246",

journal = "Carbon",

issn = "0008-6223",

publisher = "Elsevier",

}

TY - JOUR

T1 - Structure and spectroscopy of graphite monofluoride

AU - Morton, Katherine M.

AU - Fortes, A. Dominic

AU - Nye, Daniel W.

AU - Taylor, James D.

AU - Daemen, Luke L.

AU - Kolesnikov, Alexander I.

AU - Fanelli, Victor R.

AU - Stone, Matthew B.

AU - Ramirez-Cuesta, Anibal J.

AU - Cheng, Yongqiang

AU - Leich, Valeri

AU - Albers, Peter W.

AU - Dawson, Daniel M.

AU - Parker, Stewart F.

PY - 2026/1

Y1 - 2026/1

N2 - 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, (C2F)n, We evaluate the previously proposed P6‾m2 and P3‾m1 structures using computational methods and find F···F contacts render the P6‾m2 structure dynamically unstable. We propose two alternative structures, Cmc21 and P63mc, generated by displacement of one layer relative to another and find that Cmc21 is also dynamically unstable.

AB - 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, (C2F)n, We evaluate the previously proposed P6‾m2 and P3‾m1 structures using computational methods and find F···F contacts render the P6‾m2 structure dynamically unstable. We propose two alternative structures, Cmc21 and P63mc, generated by displacement of one layer relative to another and find that Cmc21 is also dynamically unstable.

KW - Density functional theory

KW - Graphite monofluoride

KW - Inelastic neutron scattering spectroscopy

KW - Infrared spectroscopy

KW - Neutron diffraction

KW - Raman spectroscopy

UR - https://www.scopus.com/pages/publications/105017679578

U2 - 10.1016/j.carbon.2025.120900

DO - 10.1016/j.carbon.2025.120900

M3 - Article

AN - SCOPUS:105017679578

SN - 0008-6223

VL - 246

JO - Carbon

JF - Carbon

M1 - 120900

ER -

Structure and spectroscopy of graphite monofluoride

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this