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Heats of formation of higher fullerenes from ab initio Hartree—Fock and correlation energy functional calculations

✍ Scribed by Jerzy Cioslowski

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
374 KB
Volume
216
Category
Article
ISSN
0009-2614

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✦ Synopsis

Standard enthalpies of formation of higher fullerenes are predicted from the corresponding HF/DZP and LYP/DZP total energies, calculated at the optimized MNDO geometries, using fullerene interconversion reactions. Without exception, the higher fullerenes are found to be more stable than CeO on a per carbon atom basis. Inclusion of electron correlation through the approximate LYP density functional additionally stabilizes the higher fullerenes, but has a very small effect on the relative energies of fullerenes of the same size. The calculated enthalpies of formation converge to the limit of 670-680 kcal/mol as the cluster sizes increase.

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