JOURNAL OF CLUSTER SCIENCE, vol.28, no.5, pp.2645-2652, 2017 (SCI-Expanded)
Fullerenes have been of research interest and they have been particularly studied for their possible applications as drug delivery vehicles. In the present research, the optimized molecular geometries, electronic properties and the possible interaction mechanisms between C-60, Si- or Al-doped C-60 and 6-chloro-3-hydroxy-2-pyrazinecarboxamide were investigated using quantum mechanical calculations. The calculated binding energies to the Si- and Al-doped fullerenes suggest that doping of fullerene nanocage enhances the interaction mechanism and alters the chemical and electronic properties. The results and parameters found in this research reveal further insight into drug delivery systems.