Prediction on the existence and chemical stability of cuprous fluoride

Aron Walsh, C. Richard A. Catlow, Raimondas Galvelis, David O. Scanlon, Florian Schiffmann, Alexey A. Sokol, Scott M. Woodley

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Abstract

The existence of CuF has been a matter of debate for the past century. A 1933 report of the synthesis of CuF in the sphalerite structure has never been reproduced, however, it consistently appears in textbooks and databases. We report the results from a computational study of CuF based on a hybrid density functional theory (DFT) approach and identify the cinnabar crystal structure as an energy minimum, which incorporates linear F–Cu–F chains that are characteristic of the Cu(I) ion. Assessment of the oxidation and disproportionation reactions reveals that while CuF is thermodynamically stable with respect to the standard state, it can be oxidised readily to form CuF2. Moreover, ab initio molecular dynamics simulations reveal that the linear F–Cu–F chains have a low barrier to rotation, so that at moderate temperatures the material might not give rise to a clear diffraction pattern. The predicted ionization potential of 6.5 eV, with respect to the vacuum level, suggests that the material may be suitable for photochemical applications through the formation of a heterostructure with Cu2O and/or ZnO.
Original languageEnglish
Pages (from-to)2565-2569
Number of pages5
JournalChemical Science
Volume3
Issue number8
Early online date23 May 2012
DOIs
Publication statusPublished - Aug 2012

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Chemical stability
Fluorides
Ionization potential
Textbooks
Diffraction patterns
Density functional theory
Heterojunctions
Molecular dynamics
Crystal structure
Vacuum
Ions
Oxidation
Computer simulation
Temperature
cinnabar
zinc sulfide

Cite this

Walsh, A., Catlow, C. R. A., Galvelis, R., Scanlon, D. O., Schiffmann, F., Sokol, A. A., & Woodley, S. M. (2012). Prediction on the existence and chemical stability of cuprous fluoride. Chemical Science, 3(8), 2565-2569. https://doi.org/10.1039/c2sc20321a

Prediction on the existence and chemical stability of cuprous fluoride. / Walsh, Aron; Catlow, C. Richard A.; Galvelis, Raimondas; Scanlon, David O.; Schiffmann, Florian; Sokol, Alexey A.; Woodley, Scott M.

In: Chemical Science, Vol. 3, No. 8, 08.2012, p. 2565-2569.

Research output: Contribution to journalArticle

Walsh, A, Catlow, CRA, Galvelis, R, Scanlon, DO, Schiffmann, F, Sokol, AA & Woodley, SM 2012, 'Prediction on the existence and chemical stability of cuprous fluoride', Chemical Science, vol. 3, no. 8, pp. 2565-2569. https://doi.org/10.1039/c2sc20321a
Walsh A, Catlow CRA, Galvelis R, Scanlon DO, Schiffmann F, Sokol AA et al. Prediction on the existence and chemical stability of cuprous fluoride. Chemical Science. 2012 Aug;3(8):2565-2569. https://doi.org/10.1039/c2sc20321a
Walsh, Aron ; Catlow, C. Richard A. ; Galvelis, Raimondas ; Scanlon, David O. ; Schiffmann, Florian ; Sokol, Alexey A. ; Woodley, Scott M. / Prediction on the existence and chemical stability of cuprous fluoride. In: Chemical Science. 2012 ; Vol. 3, No. 8. pp. 2565-2569.
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