GdI3 fullerenes: a DFT study of structural and electronic properties
https://doi.org/10.17586/2220-8054-2025-16-5-693-699
Abstract
The existence of zero-dimensional fullerene-like gadolinium(III) iodide is proposed. The models of tetrahedral, octahedral and icosahedral GdI3 fullerenes with the size up to ∼1000 atoms are constructed. Their stability and electronic properties are investigated by means of a density functional theory method. Similarly to other known inorganic fullerenes and nanotubes, the strain energies of GdI3 fullerenes decrease with the radii increase, exceeding always the strain energies of GdI3 nanotubes of the same radii. At that octahedral and icosahedral morphologies are the most preferable. Irrespective size and morphology, all considered GdI3 fullerenes are semiconductors with possibly ferromagnetic ordering at extremely low temperatures. The HOMO-LUMO gaps of GdI3 fullerenes are narrower on 1.1 – 1.7 eV, when comparing to the band gap of the flat GdI3 monolayer.
Supporting agencies: This study was carried out within the framework of the state assignment for the Institute of Solid State Chemistry UB RAS (No. 124020600024-5).
About the Author
A. N. Enyashin
Institute of Solid State Chemistry UB RAS
Russian Federation
Russian Federation
Andrey N. Enyashin
Ekaterinburg
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For citations:
Enyashin A.N. GdI3 fullerenes: a DFT study of structural and electronic properties. Nanosystems: Physics, Chemistry, Mathematics. 2025;16(5):693-699. https://doi.org/10.17586/2220-8054-2025-16-5-693-699
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