Since synthesis of individual single-wall carbon nanotubes (SWNTs) and separating them from inhomogeneous mixtures are not yet realized, experimental research to give life to application oriented materials based on their distinct properties is significantly hindered. Theoretical calculations on individual oxidized SWNTs in finding differences in their structures and hence properties, and then utilizing those differences for selective functionalization may provide some encouraging routes to achieve the goal. Our computational studies reveal some differences among oxidized SWNTs.
Graphene oxide (GO) and reduced graphene oxides (RGO) also contain acid groups at different locations. Our theoretical investigation provides information on the preference of acid groups at different sites of Gr. Vibrational analyses reveal certain features that are characteristic of each site location, which may help in the assignment of experimental spectra. For example, zigzag sites typically lead to an intense C=O stretching band that occurs below 1700 cm-1, quite uncommon for the carboxyl group.
A new feature of reactivity of iminoborane (HBNH) at the surface of boron nitride nanotube has been revealed by theoretical study. The HBNH molecule not only selectively breaks the B=N double bond of the BN nanotubes (BNNTs) but also expands the hexagonal network of the tube to larger cages at the surface.
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