Фуллерены GdI3: Изучение структурных и электронных свойств методом DFT
https://doi.org/10.17586/2220-8054-2025-16-5-693-699
Аннотация
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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Для цитирования:
Еняшин А.Н. Фуллерены GdI3: Изучение структурных и электронных свойств методом DFT. Наносистемы: физика, химия, математика. 2025;16(5):693-699. https://doi.org/10.17586/2220-8054-2025-16-5-693-699
For citation:
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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