Eu@C88 Isomers: Calculated Relative Populations

Autor
Slanina, Zdeněk
Bao, Lipiao
Akasaka, Takeshi
Lu, Xing
Adamowicz, Ludwik
Datum vydání
2022Publikováno v
ECS Journal of Solid State Science and TechnologyRočník / Číslo vydání
11 (10)ISBN / ISSN
ISSN: 2162-8769Metadata
Zobrazit celý záznamKolekce
Tato publikace má vydavatelskou verzi s DOI 10.1149/2162-8777/ac9755
Abstrakt
Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C-88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21GTILDE OPERATOR+D91SDD entropy term, and the MP2=FU/6-31G*TILDE OPERATOR+D91SDD or B2PLYPD=FU/6-31 + G*TILDE OPERATOR+D91SDD energetics). The calculations predict coexistence of three isomers, in agreement with extraction using a polar solvent, and offer a possible explanation why the Eu@C (2)(27)-C(88) species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out.
Klíčová slova
fullerenes, nanoscale materials, chemical properties of electronic materials, electron devices, theory and modelling, nanoclusters
Trvalý odkaz
https://hdl.handle.net/20.500.14178/1818Licence
Licence pro užití plného textu výsledku: Creative Commons Uveďte původ-Neužívejte dílo komerčně-Nezpracovávejte 4.0 International