A DFT insight into the properties of CrI3 fullerenes

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.