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A DFT insight into the properties of CrI3 fullerenes

Andrei N Enyashin 1
Andrei N Enyashin
1 Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620077 Ekaterinburg, Russian Federation
10.71267/mencom.7861
Published 2026-02-03
Communication , Volume 36, Issue 2, 194-196
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Enyashin A. N. A DFT insight into the properties of CrI3 fullerenes // Mendeleev Communications. 2026. Vol. 36. No. 2. pp. 194-196.
GOST all authors (up to 50) Copy
Enyashin A. N. A DFT insight into the properties of CrI3 fullerenes // Mendeleev Communications. 2026. Vol. 36. No. 2. pp. 194-196.
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TY - JOUR
DO - 10.71267/mencom.7861
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7861
TI - A DFT insight into the properties of CrI3 fullerenes
T2 - Mendeleev Communications
AU - Enyashin, Andrei N
PY - 2026
DA - 2026/02/03
PB - Mendeleev Communications
SP - 194-196
IS - 2
VL - 36
ER -
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@article{2026_Enyashin,
author = {Andrei N Enyashin},
title = {A DFT insight into the properties of CrI3 fullerenes},
journal = {Mendeleev Communications},
year = {2026},
volume = {36},
publisher = {Mendeleev Communications},
month = {Feb},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7861},
number = {2},
pages = {194--196},
doi = {10.71267/mencom.7861}
}
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Enyashin, Andrei N.. “A DFT insight into the properties of CrI3 fullerenes.” Mendeleev Communications, vol. 36, no. 2, Feb. 2026, pp. 194-196. https://mendcomm.colab.ws/publications/10.71267/mencom.7861.
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Keywords

chromium triiodide
DFT calculations
electronic properties
fullerenes
magnetic properties

Abstract

The fundamental properties of fullerene-like chromium(III) iodide are examined using a quantum-chemical method. The thermodynamic stability of polyhedral CrI3 fullerenes decreases with increasing size and favors octahedral or tetrahedral morphology. Regardless of size and morphology, all considered CrI3 fullerenes should be ferromagnetic semiconductors.

Funders

Ministry of Education and Science of the Russian Federation
124020600024-5

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