Eu@C<sub>88</sub> Isomers: Calculated Relative Populations
نویسندگان
چکیده
Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers Eu@C 88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The predict coexistence isomers, in agreement with extraction a polar solvent, offer possible explanation why Eu@ C 2 (27)-C species should prevail non-polar solvent. Role solvents catalysis is thus pointed out.
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ژورنال
عنوان ژورنال: ECS Journal of Solid State Science and Technology
سال: 2022
ISSN: ['2162-8769', '2162-8777']
DOI: https://doi.org/10.1149/2162-8777/ac9755