DFT Study on the Adsorption of Drug Cisplatin onto Carbon Nanotubes

In this work, using quantum mechanics, the interaction of drug cisplatin (CPT) with (5, 5) pristine single wall carbon nanotubes (SWNT) have been studied. All of the calculations have been performed using a hybrid density functional method (B3LYP) in solution phases. Three modes of noncovalent and covalent interactions of cisplatin onto pristine SWNT were investigated. Quantum molecular descriptors and frontier orbital analysis in the drug-nanotube systems were studied. It was found that binding of cisplatin with pristine (CPT/NT) in solution phase is thermodynamically favorable.