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Stereochemical effect of covalent chemistry on the electronic structure and properties of the carbon allotropes and graphene surfaces

机译：共价化学对碳同素异形体和石墨烯表面的电子结构和性质的立体化学效应

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摘要

We consider the covalent chemistry of the carbon allotropes with an emphasis on the newest member graphene. We focus on the effect of such chemistry on the geometric and electronic structure of the functionalized materials and the way in which the conjugation is modified by such processes. We conclude that there are two limiting cases: (a) Conventional addition chemistry leading to the formation of sigma-bonds to the graphitic surface in which there is full rehybridization of the derivatized carbon atoms from sp(2) to sp(3); thus these carbon atoms are effectively removed from conjugation and from the electronic band structure (referred to as destructive rehybridization). (b) Covalent chemisorption with formation of an organometallic hexahapto-metal bond that largely preserves the graphitic band structure (constructive rehybridization) and accompanies the formation of bis-hexahapto-metal bonds such as those in (eta(6)-SWNT)Cr(eta(6)-SWNT) which serve to interconnect adjacent graphitic surfaces and significantly reduces the internanotube junction resistance in SWNT networks. The formation of eta(2) dihapto bonds represent an intermediate case of covalent chemistry and is known to be important in carbon nanotubes and particularly the fullerenes but this situation has been treated in detail in previous publications. (C) 2015 Elsevier B.V. All rights reserved.
机译：我们考虑碳同素异形体的共价化学，重点是最新的成员石墨烯。我们专注于这种化学作用对功能化材料的几何和电子结构的影响，以及通过这种方法修饰共轭的方式。我们得出结论，存在两种极限情况：（a）常规加成化学反应导致石墨表面形成sigma键，其中衍生化的碳原子从sp（2）完全重新杂化为sp（3）;因此，这些碳原子被有效地从共轭和电子能带结构中除去（称为破坏性再杂交）。 （b）共价化学吸附并形成有机金属六足金属键，该键在很大程度上保留了石墨带结构（结构性杂化）并伴随双六足金属键的形成，例如（eta（6）-SWNT）Cr（ eta（6）-SWNT）用来互连相邻的石墨表面，并显着降低SWNT网络中的内部管结电阻。 eta（2）二氢键的形成代表共价化学的一个中间情况，已知在碳纳米管，尤其是富勒烯中很重要，但是这种情况在以前的出版物中已得到详细处理。 （C）2015 Elsevier B.V.保留所有权利。

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