Heliyon, Год журнала: 2023, Номер 9(10), С. e20682 - e20682

Опубликована: Окт. 1, 2023

In recent years, scientists have been actively exploring and expanding biosensor technologies materials to meet the growing societal demands in healthcare other fields. This study aims revolutionize biosensors by using density functional theory (DFT) at cutting-edge B3LYP-GD3BJ/def2tzsvp level investigate sensing capabilities of (Cu, Ni, Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus their potential detect, analyze, sense drug flutamide (FLU) efficiently. Through advanced computational techniques, explore molecular interactions pave way for highly effective versatile biosensors. The adsorption energy values −38.76 kcal/mol, −39.39 −39.37 kcal/mol FLU@Cu–Al12N12, FLU@Ni–Al12N12, FLU@Zn–Al12N12, respectively, indicate that FLU chemically adsorbs studied reactivity conductivity system follow a decreasing pattern: FLU@Cu–Al12N12 > FLU@Ni–Al12N12 with band gap 0.267 eV, 2.197 2.932 respectively. These results suggest preferably Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions system. Quantum atom molecule (QTAIM) Non-covalent interaction (NCI) confirm nature strength interactions. Overall, our findings surfaces show promise as electronic detection real-world applications. We encourage experimental researchers use (Al12N12), particularly Al12N12@Cu,

Язык: Английский