Open AccessЭнергетический спектр и оптическое поглощение эндоэдральных комплексов Er-=SUB=-2-=/SUB=-C-=SUB=-2-=/SUB=-@C-=SUB=-90-=/SUB=- на основе изомеров N 21 и N 44
Author(s) -
А.И. Мурзашев,
А.П. Жуманазаров,
М.Ю. Кокурин
Publication year - 2021
Publication title -
optika i spektroskopiâ
Language(s) - English
Resource type - Journals
eISSN - 2782-6694
pISSN - 0030-4034
DOI - 10.21883/os.2021.09.51334.1955-21
Subject(s) - coulomb , electron , spectral line , charge (physics) , absorption spectroscopy , absorption (acoustics) , atomic physics , chemistry , physics , nuclear physics , quantum mechanics , optics
The article simulates the optical absorption spectra (OAS) of endohedral complexes Er2C2 @ C90 based on isomers No. 44 (C2) No. 21 (C1) of fullerene C90. For this purpose, the energy spectra of the indicated isomers have been calculated. The calculation was carried out within the framework of two models. Within the framework of the first model, which is traditional, only hops of π-electrons from site to site were taken into account (the integral of hopping to the nearest sites B ~ -2.6 eV). Within the framework of the second model, developed in a series of our works [1-5], in addition to hopping from site to site (the integral of hopping to the nearest sites B ~ -1.0 eV), the intrasite Coulomb interaction (ICCI) of π-electrons was also taken into account (the integral of the Coulomb interaction U ~ 7.0 eV). Comparison of the OSS curves obtained by us with the experimental data [5] convincingly indicates that the second model adequately describes the OSS of the endohedral Er2C2 @ C90 complexes based on the investigated isomers. The magnitude of charge transfer from the Er2C2 system to the fullerene shell turned out to be -4e.