Ho@C<sub>82</sub> Metallofullerene: Calculated Isomeric Composition
نویسندگان
چکیده
Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers Ho@C 82 under high-temperature synthetic conditions are computed using Gibbs energy based on characteristics from density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B3LYP/6-31G* energetics). Two major species predicted, Ho@ C 2 v ; 9-C and s ( c ); 6-C , with rather comparable supposed temperatures. Roles inter-isomeric thermodynamic equilibrium solubility discussed.
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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/ac6d0f