Graphene functionalizing local functionalization

Fig. 9.4 Energy band structure of graphene. Solid thick lines density functional theory with local density approximation circles and dashed lines GW approximation [8]...

In the case of covalent functionalization, the local stresses due to misalignment of 31 orbitals of carbon atoms with sp hybridization make the carbon nanotubes more reactive than a graphene sheet, facilitating covalent bonding of chemical species. However, even when extensive damage to the carbon nanotubes structure are avoided, a notable disadvantage of this process of functionalization is the breakdown of the conjunction of the carbon nanotubes in with the conversion of carbon with hybridization sp -sp (Han and Fina 2011). 

Dunlap, B., Boettger, J. C. (1996). Local-density-functional study of the fullerenes, graphene and graphite. Journal of Physics B, 29, 4907. 

HOMO-LUMO gap values for three sets of graphene nanodots, as calculated by the local spin density approximation [upper left panel), PBE functional [upper right panel), and the HSE functional [lower left panel) (Reprinted with permission from Hod et al. (2008). (2008) by the American Physical Society)... 

T. Filleter, K.V. Emtsev, T. Seyller, R. Bennewitz, Local work function measurements of epitaxial graphene. Appl. Phys. Lett. 93(13), 133117 (2008)... 

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