Non-local density functional calculations of binding energies of carbon fullerenes Cn, with n = 10, 12, 16, 20, 24, 28, 32, 36, 50, 60, 70, 80, 90, 100, 110 and 120
✍ Scribed by Noriyuki Kurita; Kinya Kobayashi; Hiroki Kumahora; Kazutami Tago; Kunio Ozawa
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 503 KB
- Volume
- 188
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Using a molecular orbital method based on the non-local density functional formalism, we have calculated the binding energies and HOMO-LUMO gaps of carbon fullerenes C,, assuming that all bond lengths in each fullerene are the same. The results are as follows: ( I ) The fullerenes containing quadrilateral rings are less stable than those with only pentagonal and hexagonal rings. ( 2) With a larger number of hexagonal rings in a fullerene, the binding energy is larger. (3) Cm, CTO, Clm, Cw and C,? have especially large HOMO-LLJMO gaps and are expected to be less reactive.