Adsorption Mechanisms of 6-Chloro-3-Hydroxy-2-Pyrazinecarboxamide on Pristine, Si- and Al-Doped C60 Fullerenes: A DFT Study
Makaleler > Tam Makale · 2017
Yazarlar: Cemal PARLAK, Ozgur Alver, Ponnadurai RAMASAMİ
Journal of Cluster Science, SCI Expanded İndekslerine Giren Dergi, Uluslararası, Wos, 2017, cilt 28, ss 2645-2652
DOI: 10.1007/s10876-017-1246-5
Özet
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.