Open Access
Journal of Physical Chemistry C, volume 126, issue 27, pages 11358-11364
Crystal Structure Evolution of Fluorine under High Pressure
Publication type: Journal Article
Publication date: 2022-07-01
Journal:
Journal of Physical Chemistry C
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.7
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
Fluorinated compounds in the last decade were applied as photo-thermo-refractive glasses, high-stress lubricants, and pharmaceutical drugs due to their good mechanical properties and biocompatibility. Although fluorinated materials are largely employed, the possibility of predicting new structures was limited by the impossibility to use density functional theory (DFT) to describe interatomic and intermolecular interactions correctly. This is seen linearly to increase with fluorine concentration. In crystal structure prediction, modern algorithms are usually combined with first-principles methods employed for global solution, which sometimes fail to describe systems as in the case of strongly correlated materials. Fluorine is one of the tricky elements, which is characterized by relativistic effects and no overlap between the DFT exchange hole and the exact exchange hole. Thus, no relativistic exchange–correlation functional was seen to adequately describe fluorine. In this work, we have found an excellent compromise to investigate fluorinated materials using a combination of SCAN (exchange) and rVV10 (correlation) functionals. This was found through the fundamental study of α- and β-fluorine phases, showing α-fluorine as the most stable structure at temperatures lower than 35 K and 0 GPa with respect to β-fluorine. Further, we have computed crystal structure evolution under pressure looking for new stable fluorine allotropes using the USPEX evolutionary algorithm coupled with the SCAN-rVV10 exchange–correlation functional discovering two phase transitions: one from C2/c (i.e., α-fluorine) to Cmca at ∼5.5 GPa and from Cmca to the P4̅21c phase at 220 GPa; all these structures possess metallic behavior. The achievements of this work lie far beyond the thermodynamic of fluorine crystals under pressure. It will give the right instrument to understand the chemical behavior of fluorinated materials under pressure with consequent great speed up to the crystal structure prediction of fluorinated and fluorine-based materials.
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Tantardini C. et al. Crystal Structure Evolution of Fluorine under High Pressure // Journal of Physical Chemistry C. 2022. Vol. 126. No. 27. pp. 11358-11364.
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Tantardini C., Jalolov F. N., Kvashnin A. G. Crystal Structure Evolution of Fluorine under High Pressure // Journal of Physical Chemistry C. 2022. Vol. 126. No. 27. pp. 11358-11364.
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TY - JOUR
DO - 10.1021/acs.jpcc.2c02213
UR - https://doi.org/10.1021%2Facs.jpcc.2c02213
TI - Crystal Structure Evolution of Fluorine under High Pressure
T2 - Journal of Physical Chemistry C
AU - Jalolov, Faridun N
AU - Tantardini, Christian
AU - Kvashnin, Alexander G.
PY - 2022
DA - 2022/07/01 00:00:00
PB - American Chemical Society (ACS)
SP - 11358-11364
IS - 27
VL - 126
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2022_Tantardini,
author = {Faridun N Jalolov and Christian Tantardini and Alexander G. Kvashnin},
title = {Crystal Structure Evolution of Fluorine under High Pressure},
journal = {Journal of Physical Chemistry C},
year = {2022},
volume = {126},
publisher = {American Chemical Society (ACS)},
month = {jul},
url = {https://doi.org/10.1021%2Facs.jpcc.2c02213},
number = {27},
pages = {11358--11364},
doi = {10.1021/acs.jpcc.2c02213}
}
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Tantardini, Christian, et al. “Crystal Structure Evolution of Fluorine under High Pressure.” Journal of Physical Chemistry C, vol. 126, no. 27, Jul. 2022, pp. 11358-11364. https://doi.org/10.1021%2Facs.jpcc.2c02213.