Correlating geometry of multidimensional carbon allotropes molecules and stability

It is well-known that the convex surfaces of graphene, carbon nanotubes and fullerenes exhibit different reactivities due to the pyramidalization angles of the carbon atoms. The higher the angle, the more propitious the site towards chemical additions. Given the high impact of the stability of these particular materials with respect to their application in electronic devices, we determine the importance of their curvature on their stability. This is done by means of DFT calculations in which binding energies of common degradation agents are characterized with respect to carbon bond curvatures. It is found that there is a clear correlation between the radius of curvature and oxidative instability under photochemical and thermal stresses. (C) 2015 Elsevier B.V. All rights reserved.