Ab initio self-consistent field Hartree-Fock calculations employing minimal and double-zeta basis sets have been carried out on the possible isolated-pentagon fullerene isomers of C$\sb{76}$ and C$\sb{78}$. Two possible isolated-pentagon fullerene isomers exist for C$\sb{76}$: a chiral $D\sb2$ structure with a closed-shell electronic configuration and a $T\sb{d}$ structure with an open-shell electronic configuration that symmetry lowers to a closed-shell $\sp1A\sb1$ state in $D\sb{2d}$ symmetry. The D$\sb2$ isomer is found to be 43 kcal/mol more stable than the $T\sb{d}$ $\to$ $D\sb{2d}$ isomer. Five isolated-pentagon isomers exist for C$\sb{78}$ ($C\sb{2v}$(I), $C\sb{2v}$(II), $D\sb3$, $D\sb{3h}$(I) and $D\sb{3h}$(II)). The predicted order of stability for the five structures is found to be $C\sb{2v}$,(I) $>$ $C\sb{2v}$(II) $>$ D$\sb3$ $>$ $D\sb{3h}$(I) $>$ $D\sb{3h}$(II). Thermodynamic predictions of C$\sb{76}$ and C$\sb{78}$ seem to straightforwardly correlate with experimental results.
| Identifer | oai:union.ndltd.org:RICE/oai:scholarship.rice.edu:1911/13708 |
| Date | January 1993 |
| Creators | Colt, John R. |
| Contributors | Scuseria, G. E. |
| Source Sets | Rice University |
| Language | English |
| Detected Language | English |
| Type | Thesis, Text |
| Format | 54 p., application/pdf |
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