Abstract:
The existence of zero-dimensional fullerene-like gadolinium(III) iodide is proposed. The models of tetrahedral, octahedral and icosahedral GdI$_3$ fullerenes with the size up to $\sim$1000 atoms are constructed. Their stability and electronic properties are investigated by means of a density functional theory method. Similarly to other known inorganic fullerenes and nanotubes, the strain energies of GdI$_3$ fullerenes decrease with the radii increase, exceeding always the strain energies of GdI$_3$ nanotubes of the same radii. At that octahedral and icosahedral morphologies are the most preferable. Irrespective size and morphology, all considered GdI$_3$ fullerenes are semiconductors with possibly ferromagnetic ordering at extremely low temperatures. The HOMO-LUMO gaps of GdI$_3$ fullerenes are narrower on 1.1 – 1.7 eV, when comparing to the band gap of the flat GdI$_3$ monolayer.
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