Authors: X. Zhao, Z. Slanina, H. Goto and E. Osawa
Affilation: Toyohashi University of Technology, Japan
Pages: 173 - 176
Keywords: computer simulation, IPR fullerene, chemical stability, high temperature
The complete set of 134 isolated-pentagon-rule (IPR) isomers of C94 has been studied by the SAM1, PM3, AM1, and MNDO quantum-chemical methods, MM3 force field method, ab initio HF/4-31G SCF calculation and density functional theory B3LYP/6-31G* approach. Seven different levels of theory agree in predicting a species with C2 symmetry as the system ground state. As energetics itself cannot predict relative stabilities at elevated temperatures, entropy contributions are also computed in terms of the Gibbs function. Further stability interchanges in the system are found and a good agreement of the computations with available experimental observation is achieved.