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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Correlated Electronic States of a Few Polycyclic Aromatic Hydrocarbons: A Computational Study
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Correlated Electronic States of a Few Polycyclic Aromatic Hydrocarbons: A Computational Study

机译：几种多环芳烃的相关电子态：计算研究

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In recent years, polycyclic aromatic hydro-carbons (PAHs) have been studied for their electronic properties as they are viewed as nanodots of graphene. They have also been of interest as functional molecules for applications such as light-emitting diodes and solar cells. Since the last few years, varying structural and chemical properties corresponding to the size and geometry of these molecules have been studied both theoretically and experimentally. Here, we carry out a systematic study of the electronic states of several PAHs using the Pariser-Parr-Pople model, which incorporates long-range electron correlations. In all of the molecules studied by us, we find that the 2A state is below the 1B state and hence none of them will be fluorescent in the gaseous phase. The singlet-triplet gap is more than half of the singlet-singlet gap in all cases, and hence, none of these PAHs can be candidates for improved solar cell efficiencies in a singlet fission. We discuss in detail the properties of the electronic states, which include bond orders and spin densities (in triplets) of these systems.
机译：近年来，已经研究了多环芳族水 - 碳（PAH），因为它们的电子性质被视为石墨烯的纳米蛋白。它们也有兴趣作为诸如发光二极管和太阳能电池的应用的功能分子。由于过去几年，从理论上和实验已经研究了对应于这些分子的尺寸和几何形状的不同结构和化学性质。在这里，我们利用Pariser-Parr-Pople模型对几个PAHS的电子国家进行了系统研究，该模型包括远程电子相关性。在由我们研究的所有分子中，我们发现2A状态低于1B状态，因此它们中没有一个将在气相中荧光。在所有情况下，单态三重态间隙在所有情况下都是单线态的一半以上，因此这些PAHS不能是用于改善单次裂变中的太阳能电池效率的候选者。我们详细讨论了电子状态的特性，包括这些系统的键订单和旋转密度（以三元组）。

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