Cycloaddition of Dichlorocarbene onto Finite-Size Graphene Sheets: DFT Study

Cycloaddition of Dichlorocarbene onto Finite-Size Graphene Sheets: DFT Study

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Unique properties and perfect structures of fullerenes and carbon nanotubes (CNTs) predetermine their great influence on nanotechnologies. These nanoclusters demonstrate outstanding mechanical, physical, chemical, electronic and optical properties and have attracted enormous attention of researchers worldwide [1-7].
Graphene, planar sheet of sp2-bonded carbon atoms, is the fundamental component of graphite and carbon nanotubes. The discovery of Geim and Novoselov in 2004 [8] has generated intense activity on graphene research. Sophisticated low-dimensional features and exceptional mechanical properties have given rise to many technological applications of pristine graphene in various fields. Its usage in electronic and optical devices, energy storage systems and composite materials, chemical sensors and drug delivery was suggested [9-16]. Soon after, the chemical functionalization of graphene became a center of interest in modern physics and chemistry [11]. The main motivations of these experimental and theoretical studies were modification of electronic properties via changing the band gap, potential use of functionalized graphene for hydrogen storage, search for techniques to massively produce ‘cheap’ graphene by chemical reduction of graphene oxide, oxidation and subsequent unzipping of graphene as a method to create graphene nanostructures of a given size [17-20] . However, the reactivity of graphene as a planar sheet is much worse than those of CNTs and fullerenes. Therefore, only a few functionalization techniques have been transferred from fullerene to graphene chemistry, such as azo, aryne and nitrene additions [21-23], Claisen rearrangement [24], 1,3-dipolar and Diels–Alder cycloadditions [25, 26].
Carbenes (CR2, R = H, ...

... middle of paper ... to consider the structural changes in graphene affected by dichlorocarbene. The influence of position of attached carbene species on graphene framework is also an important issue. Besides, to the best of our knowledge, no attempts have been made by researchers to ascertain what influence solvents offer on the binding energy of carbenes as well as on the band gap of functionalized graphene.
As described in the previous paragraphs, the functionalization of nanotubes and fullerenes with carbenes has been of importance. Taking into consideration the significance that graphene reveals nowadays, herein, we report comprehensive density functional theory study on the CCl2 functionalization of finite-size graphene sheets, focusing on equilibrium structures of the CCl2-attached graphene and the effects of attached dichlorocarbene on the electronic properties of graphene.

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