Энергетический 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
Abstract: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 framewor… Show more
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