Application of carbon nanostructures toward acetylsalicylic acid adsorption: A comparison between fullerene ylide and graphene oxide by DFT calculations

Abstract

DFT calculations were performed for a comparative study between nanostructures obtained from the multifunctionalization of acetylsalicylic acid radicals on fullerene ylide to graphene oxide. The adsorption processes on fullerene ylides are energetically more favorable and more soluble compared to the adsorptions on graphene oxide. There is more stability for nanostructures with fullerene ylide as nano vector than those with graphene oxide. The nanostructures adsorbed on fullerene ylide have smaller energy gaps and better nonlinear optical properties than those adsorbed on graphene oxide and could be helpful detectors. The nanostructures with fullerene ylide as nano vector are more reactive, electrophilic and softer than those with graphene oxide as nano vector. Fullerene ylide nano vectors would be more advantageous in the adsorption of aspirin molecules and generally of drug molecules than those based on graphene oxide.