Eu@C88 Isomers: Calculated Relative Populations
original article
published version
Publication date
2022Published in
ECS Journal of Solid State Science and TechnologyVolume / Issue
11 (10)ISBN / ISSN
ISSN: 2162-8769Metadata
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This publication has a published version with DOI 10.1149/2162-8777/ac9755
Abstract
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.
Keywords
fullerenes, nanoscale materials, chemical properties of electronic materials, electron devices, theory and modelling, nanoclusters
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