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Abstract
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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)
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