A widely used and prescribed drug Ibuprofen (IBP) is known its anti-inflammatory, and antipyretic effects. Fullerenes and carbon nanotubes appeared as the novel elements of drug delivery and sensor application particularly when they 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.
Alan : Fen Bilimleri ve Matematik; Mühendislik; Sağlık Bilimleri; Ziraat, Orman ve Su Ürünleri
Dergi Türü : Uluslararası
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