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In the current study, the effect of Au-decoration was investigated on the capability of a gallium nitride nano-tube (GaNNT) in detecting sulfonamide (SA) via the density functional B3LYP. The GaNNT had a weak interaction with SA with sensing response (SR) of roughly 4.3. The energy of adsorption (E ad ) of SA decreased from −6.0 to −22.9 kcal/mol after an Au atom was decorated onto the surface of the GaNNT and also the SR increased to 98.1. At 298 K, SA was desorbed from the surface of this decorated nano-tube with the recovery time of 4.9 s. E ad  of SA was reduced by the water solvent to −19.1 kcal/mol. Finally, the Au-decorated GaNNT was found to be a promising sensor to detect SA with high sensitivity.

A density functional theory study of Au-decorated gallium nitride nano-tubes as chemical sensors for the recognition of sulfonamide