论文标题
五苯对NaCl膜的重组能量和极化效应
Reorganization energy and polaronic effects of pentacene on NaCl films
论文作者
论文摘要
由于扫描探针技术的最新进展，如果单个分子的电子结构通过对非导电底物的吸附而固定，则可以研究它们。结果，现在可以在实验上访问不同的分子电荷态。因此，我们作为一个实验相关的示例进行了研究，该示例是通过使用密度功能理论来吸附（中性和充电）的NaCl（001）表面的电子和结构特性。我们估计二极管重组能为$ e_ \ text {reorg} \ simeq 0.8-1.0 $ eV，这与相似大小的分子获得的实验结果一致。为了解决此估计值的环境影响，比较了电荷筛选的不同模型。最后，我们计算出不同职业的边界轨道之一的密度曲线，并确认从AB-Initio计算中底物松弛后实验观察到的电荷密度的定位。
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.
