Single-metal (Cu, Ag, Au) encapsulated gallium nitride nanotube (GaNNT) as glucose nonenzymatic nanosensors for monitoring diabetes: Perspective from DFT, visual study, and MD simulation

Abstract

Developing a diabetes biomarker detector would benefit both current and potential diabetes patients. Therefore, in this present study, metals (Ag, Au, and Cu) doped gallium nitride nanotube (GaNNT) were designed and simulated for the monitoring of diabetes via its biomarkers: alpha-D-glucose (α-DGlu) and beta-D-glucose (β-DGlu) within the framework of first-principles density functional theory (DFT) method at the B3LYP-D3(BJ)/def2-SVP level of theory. Our calculations show that in the gas phase, α-DGlu is best adsorbed on the Au@GaNNT surface with an adsorption energy of −1.812 eV, while β-DGlu adsorbs best on Ag@GaNNT surface, having an adsorption energy of −6.736 eV. In the aqueous phase, comparable Eads values were obtained on the adsorption of β-DGlu. However, β-Au@GaNNT produced an Eads of −6.098 eV, which is higher than others. α-DGlu, on the other hand, was best adsorbed in Au@GaNNT with an Eads of −1.815 eV. The results of the adsorption energy calculations and the calculated recovery time are in good agreement, which suggests that studied nanotubes can be employed as reusable sensors. As a result, considered surfaces provide excellent candidates for the detection of diabetes.