Histamine sensing by boron and silicon doped C60 fullerenes: A first principles investigation

Abstract

The present study reports adsorption mechanism of histamine on the surfaces of pure, B- or Si-doped fullerenes. The adsorption of histamine on pure and doped fullerenes has been investigated through density functional theory calculations in the terms of stability, geometry, work function, electronic properties, and density of state spectra. The magnitude of adsorption energies has been computed to be −1.66, −35.29, and −37.43 kcal/mol for histamine corresponding to the most favorable adsorption configurations respectively. The band gap analysis revealed that the electrical conductivity of pure fullerene remains nearly constant even after histamine adsorption. However, the doping of boron and silicon leads to the decrease of the band gap after histamine adsorption resulting increment in the electrical conductivity which infers that boron and silicon doped fullerenes are more sensitive towards histamine adsorption than pure fullerene. Moreover, the NBO calculations showed charge transfer of 0.008, 0.409, and 0.272e from histamine to pure, boron and silicon doped fullerenes in the most favorable adsorption configurations, respectively.