مشخصات پژوهش

The purpose of this computational study is to measure and evaluate the interaction between the Parkinson's drug amantadine with BC3 and its doped nanostructures. The interactions between the diamondoid amantadine 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 weak interaction energy between the amantadine drug 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 amantadine have been calculated. The results show that graphene nanosheets, BC3 and its types doped with the mentioned elements cannot be considered as a suitable sensor for the drug amantadine. We conclude that BC3 nanoparticle doped with the silicon atom shows a good result in terms of HOMOLUMO difference (ΔEg% = 90.18)