Effect of vacancies on the charge-transfer energy in the anthracene crystal
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 117, Issue: 4, Page: 1833-1842
2002
- 10Citations
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Article Description
The polarization and charge-quadrupole energies of charge-transfer (CT) configurations were calculated near vacancies in anthracene in order to explore the trapping of CT states by vacancies. The dielectric screening of the Coulomb stabilization was reduced by a vacancy adjacent to either of the two lowest energy CT configurations and thereby the configuration was stabilized by 20-50 meV. The charge-quadrupole energy was also changed by the vacancy by as much as ±250 meV.
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