Density Functional Theory Investigation of Double Silicon Decorated Fullerenes and Single Walled Carbon Nanotubes for the Detection and Adsorption of Ibuprofen

Abstract

A widely used and prescribed drug Ibuprofen (IBP) is known its anti-inflammatory, and antipyretic effects. Fullerenes and carbon nanotubes appear as the novel elements of drug delivery and sensor application particularly when they are doped with some impurity atoms. In this work double silicon decoration of fullerene C60 and single walled carbon nanotube (SWCNT) using with M06-2X and B3LYP functionals were examined to see the possible adsorption and sensor properties of the examined systems. HOMO─LUMO gap energies and natural bond orbital analyses (NBO) were also investigated in the scope of this work.