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 | Nanotech 2003 Vol. 3
Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 3
Chapter 3: Carbon Nano Structures |
| | Computing Enthalpy-Entropy Interplay for Isomeric Fullerenes: C94 IPR Set | | Authors: | X. Zhao, Z. Slanina, H. Goto and E. Osawa | | Affilation: | Toyohashi University of Technology, JP | | Pages: | 173 - 176 | | Keywords: | computer simulation, IPR fullerene, chemical stability, high temperature | | Abstract: | 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. |  | View paper | | ISBN: | 0-9728422-2-5 |
| Pages: | 560 |
| Hardcopy: | $125.00 |
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