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


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2021-12-26

AUTHORS

A. I. Murzashev, A. P. Zhumanazarov, M. Yu. Kokurin

ABSTRACT

Optical absorption spectra (OASs) of endohedral Er2C2@C90 complexes, based on isomers nos. 44 (C2) and 21 (C1) of fullerene C90, 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 Er2C2@C90 complexes, based on the isomers under investigation. Charge transfer from the Er2C2 system to the fullerene shell was –4e. More... »

PAGES

1279-1286

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0030400x21090174

DOI

http://dx.doi.org/10.1134/s0030400x21090174

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1144187475


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