期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 10, 期 11, 页码 4959-4971出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct500618w
关键词
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资金
- European Commission [228424]
- FP7 Marie Curie BEIPD-COFUND Fellowship
Static dielectric tensors and charge carrier polarization energies of a wide set of organic molecules of interest for organic electronics application are calculated with two different approaches: intramolecular charge redistribution and induced dipoles (microlectrostatics). Our results show that, while charge redistribution is better suited for calculating the collective response to an external field, both methods reliably describe the effect of a localized charge carrier in the crystal. Advantages and limitations inherent to the different methods are discussed, also in relation to previous theoretical studies. The agreement with available experimental data confers to our results a predictive character where measurements are missing.
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