并五苯在NaCl薄膜上的重组能和极化子效应
Reorganization energy and polaronic effects of pentacene on NaCl films
摘要：
由于扫描探针技术的最新进展，现在也可以研究单个分子的电子结构，如果它们通过吸附在非导电基底上而被固定。因此，不同的分子电荷状态现在可以通过实验获得。因此，我们调查作为一个实验相关的例子，NaCl（001）表面的电子和结构特性与不吸附并五苯（中性和带电），采用密度泛函理论。我们估计的极化重组能为$E_\text{reorg} \simeq 0.8-1.0$ eV，与实验结果相似的大小的分子。考虑到环境对这一估计的影响，不同的模型进行比较电荷屏蔽。最后，我们计算的密度分布的前线轨道为不同的职业，并确认实验观察到的本地化的电荷密度从从头计算的衬底弛豫后。
英文摘要：
Due to recent advances in scanning-probe technology, the electronic structure of individual molecules can now also be investigated if they are immobilized by adsorption on non-conductive substrates. As a consequence, different molecular charge-states are now experimentally accessible. Thus motivated, we investigate as an experimentally relevant example the electronic and structural properties of a NaCl(001) surface with and without pentacene adsorbed (neutral and charged) by employing density functional theory. We estimate the polaronic reorganization energy to be $E_\text{reorg} \simeq 0.8-1.0$ eV, consistent with experimental results obtained for molecules of similar size. To account for environmental effects on this estimate, different models for charge screening are compared. Finally, we calculate the density profile of one of the frontier orbitals for different occupation and confirm the experimentally observed localization of the charge density upon relaxation of the substrate from ab-initio calculations.
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