Isomeric Higher and Smaller Fullerenes: A Profound Enthalpy/Entropy Interplay

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<jats:title>ABSTRACT</jats:title><jats:p>Computations of isomeric fullerenes are performed at semiempirical and <jats:italic>ab initio</jats:italic> quantum-chemical levels: C<jats:sub>36</jats:sub>, C<jats:sub>72</jats:sub>, C<jats:sub>88</jats:sub>. C<jats:sub>36</jats:sub> fullerenes and <jats:italic>quasi</jats:italic>-fullerenes are computed at the SAM1 level, and then at the B3LYP/6-31G* level. Altogether 598 cages are considered. The SAM1 method is also applied to C<jats:sub>72</jats:sub>, i.e., the solitary isolated-pentagon-rule (IPR) structure and several non-IPR isomers. Finally, the complete set of thirty five topologically different IPR isomers of C<jats:sub>88</jats:sub> is computed. In all the cases, energetics is combined with entropy contributions based on the harmonic-oscillator and rigid-rotator model. Considerable temperature effects on the relative stabilities in the systems are found. Relationships to available observed data are discussed throughout and a good agreement is found.</jats:p>

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  • MRS Proceedings

    MRS Proceedings 593 1999-01-01

    Springer Science and Business Media LLC

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