Abstract
The complete set of 86 isolated-pentagon-rule (IPR) isomers of C92 has been described by the SAM1 quantum-chemical method, and their energetics checked by density functional theory at the B3LYP/6-31G* level. Although the lowest-energy cage is not identical in both approaches, it still exhibits D 2 symmetry in both cases. As energetics themselves cannot produce reliable relative stabilities at high temperatures, entropy terms are also computed and the relative-stability problem is treated entirely in terms of the Gibbs function. The lowest-energy structure is not the most populated isomer at higher temperatures – it is replaced by a D 3 structure. Further stability interchanges are possible at very high temperatures, when C 3 and C 1 structures are also important. There is a partial agreement of the computations with available observed data.
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Received: 29 September 1999/ Accepted: 31 January 2000/ Published: 28 February 2000
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Slanina, Z., Zhao, X., Deota, P. et al. Relative Stabilities of C92 IPR Fullerenes. J Mol Model 6, 312–317 (2000). https://doi.org/10.1007/PL00010732
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DOI: https://doi.org/10.1007/PL00010732