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首页> 外文期刊>The Journal of Chemical Physics >Edge versus interior in the chemical bonding and magnetism of zigzag edged triangular graphene molecules
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Edge versus interior in the chemical bonding and magnetism of zigzag edged triangular graphene molecules

机译：锯齿形三角形石墨烯分子的化学键合和磁性中的边缘与内部

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Ab initio density functional theory calculations show that the CC bond lengths fall into three distinct groups: core, apex, and edge, irrespective of whether the molecular center is a single atom or a C_6 -ring. The core, with a geometry that approximates infinite graphene, extends to the penultimate triangular row of carbon atoms, except in the vicinity of an apex. Impressed on the core bonds starting at the center is a small increasing length oscillation. The perimeter CC bonds joined at the apex are the shortest in the molecule. The edge carbon atoms are separated from interior atoms by the longest bonds in the molecule. The spin density localized primarily on edge (not apex) carbons with attached hydrogen (A-sublattice) is likely the highest attainable in any graphene molecule. The CC bonds in the high spin section of the edges are uniform in length and longer than perimeter CC bonds in the zigzag edged linear acenes, hexangulenes, annulenes, and benzene. This is attributed to the large number of edge localized nonbonding molecular orbitals (NBMOs) that sequestered π -charge making it unavailable for bonding.
机译：从头算密度泛函理论计算表明，CC键的长度分为三个不同的组：核心，顶点和边缘，而与分子中心是单个原子还是C_6-环无关。核心的几何形状近似于无限的石墨烯，延伸到倒数第二个三角形的碳原子行，除了顶点附近。从中心开始的核键上留下的是一个很小的长度增加的振荡。在顶点处连接的周边CC键在分子中最短。边缘碳原子通过分子中最长的键与内部原子隔开。在任何石墨烯分子中，自旋密度主要分布在边缘碳原子（非顶点）上并带有附着的氢（A-亚晶格）。边缘的高自旋部分中的CC键在长度上均一，且比之字形边缘的线性乙炔，六角烯，环烯和苯中的周边CC键长。这归因于大量的边缘局部非键合分子轨道（NBMO）将π电荷隔离，使其不可用于键合。

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