Communications

A DFT insight into the properties of CrI₃ fullerenes

A. N. Enyashin

Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620077 Ekaterinburg, Russian Federation

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.

Keywords: chromium triiodide, fullerenes, DFT calculations, electronic properties, magnetic properties.

Received: 30.06.2025
Accepted: 03.09.2025

Language: English

DOI: 10.71267/mencom.7861