Ab initio Hartree—Fock studies of the binding energy of a soliton to a sodium counterion in doped trans-polyacetylene
✍ Scribed by C. Fredriksson; S. Stafström
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 361 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We have performed split valence ab initio Hartree-Fock calculations of the total binding energy, EB, of charged solitons to donor impurities in doped trans-polyacetylene. The total energy is calculated for a system with the soliton pinned to the impurity and for a system where the soliton is isolated from the impurity. Ea is taken to be the difference between the optimized total energies of these two systems. For a sodium counterion we obtain a total binding energy of Ea = 3.18 eV. This value reduces to 2.25 eV when Moller-Plesset second-order perturbation corrections are included. The energy of the soliton level relative to the valence band edge is found to decrease by 0.22 eV in the presence of a sodium counterion, a result which correlates well with optical absorption data.