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.
- Chemical properties of electronic materials
- Electron Devices
- Nanoscale materials
- Theory and Modelling
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials