Calculated Relative Thermodynamic Stabilities of the Gd@C<sub>82</sub> Isomers
Zdeněk Slanina, Filip Uhlı́k, Takeshi Akasaka, Xing Lü, Ludwik Adamowicz
Abstract
Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C 82 under the high-temperature synthetic conditions are calculated. The calculations are based on the Gibbs energy derived using characteristics from the density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B2PLYPD/6-31+G* ∼ SDD energetics). In agreement with observations, Gd@ C 2 v (9)-C 82 is the prevailing isomer while Gd@ C s ( c ; 6)-C 82 is predicted as a minor species.
Topics & Concepts
ThermodynamicsMaterials scienceGibbs free energyDensity functional theoryEntropy (arrow of time)Physical chemistryComputational chemistryChemistryPhysicsFullerene Chemistry and ApplicationsGraphene research and applicationsBoron and Carbon Nanomaterials Research