Quasi-spherical model for the calculation of rotationally averaged charge transfer integrals in the fullerene crystal
✍ Scribed by Barbara Pac; Piotr Petelenz
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 362 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1616-301X
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✦ Synopsis
Following an inspiration from perimeter model calculations, a quasi-spherical model is applied for the estimation of the charge transfer (CT) integrals in the rotationally disordered hightemperature FCC phase of crystalline fullerene. Based on the LCAO representation of fullerene morbitals, the leading terms in the exchange hybrid integrals are identified, approximated and averaged over molecular orientations. The orientational averaging is facilitated by introducing a spherical analogue of mtype Clementi orbitals. 'Effective' values of the integrals, implicitly accounting for orbital degeneracy, are evaluated. For the (A, i, 0) nearest neighbours the integrals compare favourably with previous estimates; the approach provides an easy way to calculate them for other crystallographic positions.