Zhao X., Slanina Z., Goto H., Osawa E.
Toyohashi University of Technology, JP
Keywords: chemical stability, computer simulation, high temperature, IPR fullerene
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.
Journal: TechConnect Briefs
Volume: 3, Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 3
Published: February 23, 2003
Pages: 173 - 176
Industry sector: Advanced Materials & Manufacturing
Topic: Carbon Nano Structures & Devices
ISBN: 0-9728422-2-5