Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 2, Pages 812-824Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00975
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Funding
- SeRC (Swedish e-Science Research Center)
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We present a study of mobility field and temperature dependence for C-60 with Kinetic Monte Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads to an energy correction for the single site energies and to an external reorganization happening after each hopping. The inclusion of polarization allows us to obtain a good agreement with experiments for both mobility field and temperature dependence.
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