A density functional reactivity theory (DFRT) based approach to understand the effect of symmetry of fullerenes on the kinetic, thermodynamic and structural aspects of carbon NanoBuds

In the present study, we have rationalized the effect of variation in the symmetry of relatively smaller fullerene (C-32) on the mode of its interaction with semi-conducting Single-Walled Carbon Nanotubes (SWCNTs) in the process of formation of stable hybrid carbon NanoBuds. Thermodynamic and kinetic parameters, along with the charge transfer values associated with the interaction between fullerene and SWCNTs, have been evaluated using an un-conventional and computationally cost-effective method based on density functional reactivity theory (DFRT). In addition to this, conventional DFT based studies are also performed to substantiate the growth of NanoBud structures formed by the interaction between fullerene and SWCNTs. The findings of the present study suggest that the kinetic, thermodynamic and structural aspects of hybrid carbon NanoBuds are significantly influenced by both the symmetry of C32 fullerene and its site of covalent attachment to the SWCNT. (C) 2016 Elsevier B.V. All rights reserved.