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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure and Electronic Characteristics of Coronoid Polycyclic Aromatic Hydrocarbons as Potential Models of Graphite Layers with Hole Defects
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Structure and Electronic Characteristics of Coronoid Polycyclic Aromatic Hydrocarbons as Potential Models of Graphite Layers with Hole Defects

机译：冠状多环芳烃的结构和电子特性作为带孔缺陷​​石墨层的电势模型

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摘要

While the literature on coronoid hydrocarbons is comprehensively surveyed, new enumeration results on select coronoid classes are presented. The first examples of Kekulean polycyclic (even-carbon) alternant hydrocarbons with doubly degenerate zero eigenvalues at the HMO level are identified. The parallelism between a molecule removed and the antimolecule hole left in formation of a graphite vacancy defect is elaborated. It is argued that the formation of a single carbon atom vacancy hole defect in graphite should be facile because it would entail a minimum electronic reorganization. These results are supported by a substantial amount of eigenvalue calculations. This work provides a unique overview for the class of coronoid hydrocarbons.
机译：虽然对冠冕烃的文献进行了全面调查，但仍提供了有关某些冠冕类别的新枚举结果。确定了在HMO水平上双简并零特征值的Kekulean多环（偶碳）交替烃的第一个例子。阐述了去除的分子与形成石墨空位缺陷时留下的反分子孔之间的平行性。有人认为，在石墨中形成单个碳原子空位缺陷应该很容易，因为这将需要最少的电子重组。这些结果得到大量特征值计算的支持。这项工作为类冠烃提供了独特的概述。

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