Open AccessЭлектронное строение и оптическое поглощение фуллеренов как сильно коррелированных систем на примере молекулы C-=SUB=-96-=/SUB=-(C-=SUB=-2-=/SUB=-)
Author(s) -
А. И. Мурзашев,
М.Ю. Кокурин,
С.К. Паймеров
Publication year - 2020
Publication title -
žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-748X
pISSN - 0044-4642
DOI - 10.21883/os.2020.09.49858.41-20
Subject(s) - coulomb , absorption spectroscopy , spectrum (functional analysis) , absorption (acoustics) , physics , energy (signal processing) , atomic physics , hubbard model , curve fitting , electron , condensed matter physics , chemistry , optics , quantum mechanics , mathematics , statistics , superconductivity
Taking into account the intrasite Coulomb interaction with the parameter U ~ 10 eV in the approximation of static fluctuations, the energy spectrum of the isomer N 181 (C2) of the C96 fullerene is calculated, based on which its optical absorption spectrum is modeled. The obtained curve of the optical absorption spectrum at a good qualitative level coincides with the experimental curve. The same curve obtained in the framework of the traditional model without taking into account the intranode Coulomb interaction differs significantly from the experimental curve. Keywords: fullerene, energy spectrum, optical absorption spectrum, π electron, Hubbard subband, optical transitions.