Energy Spectrum and Optical Absorption of Endohedral Er2C2@C90 Complexes Based on Isomers nos. 21 and 44

Optical absorption spectra (OASs) of endohedral Er 2 C 2 @C 90 complexes, based on isomers nos. 44 (C 2 ) and 21 (C 1 ) of fullerene C 90 , have been simulated. To this end, the energy spectra of these isomers have been calculated. The calculations have been performed within two models. Within the f...

Full description

Saved in:
Bibliographic Details
Published in:Optics and spectroscopy 2021-12, Vol.129 (12), p.1279-1286
Main Authors: Murzashev, A. I., Zhumanazarov, A. P., Kokurin, M. Yu
Format: Article
Language:English
Subjects:
Absorption spectra
Charge transfer
Electrons
Energy spectra
Fullerenes
Isomers
Lasers
Optical Devices
Optics
Photonics
Physics
Physics and Astronomy
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Optical absorption spectra (OASs) of endohedral Er 2 C 2 @C 90 complexes, based on isomers nos. 44 (C 2 ) and 21 (C 1 ) of fullerene C 90 , have been simulated. To this end, the energy spectra of these isomers have been calculated. The calculations have been performed within two models. Within the first (conventional) model, only hoppings of π electrons between sites (nearest-neighbor hopping integral B ~ –2.6 eV) has been taken into account. Within the second model, intrasite Coulomb interaction (ISCI) of π electrons (Coulomb-interaction integral U ~ 7.0 eV) has been also taken into account along with intersite hoppings (nearest-neighbor hopping integral B ~ –1.0 eV). Comparison of the obtained OAS curves with the experimental data c-onvincingly indicates that the second model describes adequately the OASs of endohedral Er 2 C 2 @C 90 complexes, based on the isomers under investigation. Charge transfer from the Er 2 C 2 system to the fullerene shell was –4 e .
ISSN:0030-400X
1562-6911
DOI:10.1134/S0030400X21090174