Abstract
Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers of Ho@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B3LYP/6-31G* ∼ SDD energetics). Two major species are predicted, Ho@C
2v
; 9-C82 and Ho@C
s
(c); 6-C82, with rather comparable populations under supposed synthetic temperatures. Roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed.
Publisher
The Electrochemical Society
Subject
Electronic, Optical and Magnetic Materials
Cited by
6 articles.
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