computational investigation on interaction between graphene nanostructure bc3 and rimantadine drug: possible sensing study of bc3 and its doped derivatives on rimantadine

computational investigation on interaction between graphene nanostructure bc3 and rimantadine drug: possible sensing study of bc3 and its doped derivatives on rimantadine

the purpose of this computational study is to measure and evaluate the interaction between rimantadine drug with different plate-like nanostructures. the interactions between the diamondoid rimantadine molecule and nanosheets including graphene, boron-doped graphene (bc3), and aluminum, silicon, phosphorus and gallium doped bc3 have been studied using the b3lyp method with a basis set of 6-31g(d) by gaussian software 09.

a poor energy interaction between the rimantadine drug molecule and the graphene nanoparticle was observed. the ead (adsorption energy) and eg (gap energy) of bc3 and al-, si-, p-, ga-doped bc3 nanosheets with rimantadine have been calculated. the results show that the si-doped bc3 nanoparticle is the best sensor for rimantadine drug.