基于Pariser-Parr-Pople模型研究苯并菲的光电性质
A Pariser-Parr-Pople Model Based Study of Optoelectronic Properties of Phenacenes
摘要：
本文用数值方法研究了多环芳烃并苯类化合物的线性光吸收。为此，我们采用了基于组态相互作用（CI）方法的关联电子方法和Pariser-Parr-Pople（PPP）$π$电子模型哈密顿量。研究的分子范围从最小的三个苯环（菲）到最大的九个苯环。这些结构也可以被看作是有限尺寸的氢钝化的扶手椅型石墨烯纳米带的长度增加。我们的CI计算表明，电子相关效应不仅对峰的位置，而且对计算光谱的相对强度分布有深远的影响。我们还比较了非并苯与同分异构低聚并苯的结果，发现在所有情况下，前者比后者具有更宽的光学带隙。我们的结果被发现是在非常好的协议与实验，在可用的。
英文摘要：
In this paper we present a computational study of linear optical absorption in phenacene class of polyaromatic hydrocarbons. For the purpose, we have employed a correlated-electron methodology based upon configuration-interaction (CI) approach, and the Pariser-Parr-Pople (PPP) $π$-electron model Hamiltonian. The molecules studied range from the smallest one with three phenyl rings (phenanthrene) to the largest one with nine phenyl rings. These structures can also be seen as finite-sized hydrogen-passivated armchair graphene nanoribbons of increasing lengths. Our CI calculations reveal that the electron-correlation effects have a profound influence not just on the peak locations, but also on the relative intensity profile of the computed spectra. We also compare our phenacene results with isomeric oligo-acenes, and find that in all the cases former have a wider optical gap than the latter. Our results are found to be in very good agreement with the experiments, where available.
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