Pd-doped single-walled carbon nanotube as a nanobiosensor for histidine amino acid, a DFT study

Abstract

Using DFT calculations, we investigate Pd-doped single walled carbon nanotube (Pd/SWCNT) as a bionanosensor platform for histidine amino acid detection. The adsorption features of three special adsorption sites of histidine molecule close to the Pd atom of nanotube that are all different from one another are fully optimized. The chemical properties, NBO and QTAIM analysis have been carried out to study the order of bonding strength in complexes and deep understanding of the nature of interactions in His-Pd/SWCNT. Chemical potential and hardness as the parameters that reflected the chemical reactivity and stability were calculated by DFT/B3LYP with 6-31G* basis set and DGDZVP extra basis set for Pd atom. Our results demonstrate that Pd/SWCNTs with the large binding energy and significant charge transfer through the adsorption of histidine amino acid can serve as a bionanosensor.