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Open-Shell Graphene Fragments
Chem ( IF 23.5 ) Pub Date : 2020-11-19 , DOI: 10.1016/j.chempr.2020.10.009
Wangdong Zeng , Jishan Wu

The electronic properties of finite-sized graphene fragments are strongly dependent on their topological structures. The existence of two or more extended zigzag edges could lead to unique open-shell character and magnetic activity. In this review, various types of well-defined graphene nanoribbons, nanographenes, and graphene-like molecules with open-shell character are summarized. Particularly, chemistry and electronic properties of graphene fragments with one, two, and three pairs of parallel zigzag edges, zethrenes with quinoidal structures, and [n]triangulenes with three zigzag edges are discussed in detail. Synthesis of this kind of open-shell molecules is very challenging, and both solution-phase and on-surface chemistry have been used. Their radical characters can be simply predicted in terms of Clar’s sextets and quantitatively analyzed by spin-unrestricted density functional theory or multireference quantum mechanical calculations. Their unique magnetic activity and quantum properties would render them promising materials for all carbon-based spintronic and quantum devices.



中文翻译:

开壳石墨烯碎片

有限尺寸的石墨烯片段的电子性质在很大程度上取决于其拓扑结构。存在两个或多个之字形延伸的边缘可能导致独特的开壳特征和磁活动。在这篇综述中,总结了各种类型的定义明确的石墨烯纳米带,纳米石墨烯和具有开壳特性的类石墨烯分子。特别地,具有一对,两对和三对平行之字形边缘的石墨烯片段,具有醌型结构的茂蒽和[ n详细讨论了具有三个锯齿形边缘的]三角烯。这种开壳分子的合成非常具有挑战性,并且已经使用了溶液相化学和表面化学。它们的基本特征可以根据Clar的六重奏简单地预测,并可以通过自旋无限制密度泛函理论或多参考量子力学计算进行定量分析。它们独特的磁性和量子性质将使其成为所有碳基自旋电子和量子器件的有前途的材料。

更新日期:2020-11-19
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