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Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?

机译：ron分子及其一些卤代衍生物的稳定性和电荷传输性质的理论研究：通向双极性有机基材料的道路？

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We have carefully investigated the structural and electronic properties of coronene and some of its fluorinated and chlorinated derivatives, including full periphery substitution, as well as the preferred orientation of the non-covalent dimer structures subsequently formed. We have paid particular attention to a set of methodological details, to first obtain single-molecule magnitudes as accurately as possible, including next the use of modern dispersion-corrected methods to tackle the corresponding non-covalently bound dimers. Generally speaking, this class of compounds is expected to self-assembly in neighboring π-stacks with dimer stabilization energies ranging from –20 to –30 kcal mol−1 at close distances around 3.0–3.3 Å. Then, in a further step, we have also calculated hole and electron transfer rates of some suitable candidates for ambipolar materials, and corresponding charge mobility values, which are known to critically depend on the supramolecular organization of the samples. For coronene and per-fluorinated coronene, we have found high values for their hopping rates, although slightly smaller for the latter due to an increase (decrease) of the reorganization energies (electronic couplings).
机译：我们已经仔细研究了co烯及其一些氟化和氯化衍生物的结构和电子性质，包括全周边取代以及随后形成的非共价二聚体结构的优选取向。我们特别注意了一组方法上的细节，首先要尽可能准确地获得单分子大小，包括接下来使用现代的色散校正方法来处理相应的非共价结合的二聚体。一般而言，这类化合物有望在邻近的π堆中自组装，且二聚体的稳定能量范围为–20至–30 kcal mol-1，且在3.0–3.3Å的近距离范围内。然后，在进一步的步骤中，我们还计算了双极性材料的一些合适候选物的空穴和电子转移速率，以及相应的电荷迁移率值，已知这些电荷迁移率值严重取决于样品的超分子组织。对于co和全氟化co，我们发现它们的跳跃率很高，尽管后者由于重组能量（电子耦合）的增加（减少）而略小。

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