najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2025-16-5-693-699najo-1540Research ArticleCHEMISTRY AND MATERIALS SCIENCEХИМИЯ И НАУКА О МАТЕРИАЛАХGdI3 fullerenes: a DFT study of structural and electronic propertiesФуллерены GdI3: Изучение структурных и электронных свойств методом DFThttps://orcid.org/0000-0001-6195-7971ЕняшинА. Н.EnyashinA. N.

Andrey N. Enyashin 

Ekaterinburg

enyashin@ihim.uran.ruInstitute of Solid State Chemistry UB RASRussian Federation202505112025165693699Copyright © Enyashin A.N., 20252025Еняшин А.Н.Enyashin A.N.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/1540

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.

В работе предложено существование нуль-мерной фуллереноподобной формы иодида гадолиния (III). Сконструированы модели фуллеренов GdI3 тетраэдрической, октаэдрической и икосаэдрической морфологии с размерами до ~1000 атомов. Методом функционала электронной плотности исследованы их стабильность и электронные свойства. Аналогично другим известным неорганическим фуллеренам и нанотрубкам энергии свёртки фуллеренов GdI3 уменьшаются с увеличением радиуса и всегда оказываются больше энергий свёртки нанотрубок GdI3 тех же радиусов. Фуллерены с морфологией октаэдра или икосаэдра оказываются наиболее стабильными. Вне зависимости от размера и морфологии все рассмотренные фуллерены GdI3 являются полупроводниками с вероятно ферромагнитным типом упорядочения при сверхнизких температурах. Щели ВЗМО-НСМО в электронной структуре фуллеренов GdI3 оказываются на 1.1-1.7 эВ меньше, чем запрещённая щель для плоского монослоя GdI3.

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The authors declare that there are no conflicts of interest present.