Adsorption of NH3 and NO2 molecules on C48B6N6 heterofullerene: A DFT study on electronic properties

Adsorption of NH₃ and NO₂ molecules on the external surface of C₄₈B₆N₆ heterofullerene is investigated using DFT method. Attachment of NH₃ and NO₂ on C₄₈B₆N₆ heterofullerenes are compared with the bare C₄₈B₆N₆ model optimized at the B3LYP/6-31G^? level. The high surface binding energies indicates that ammonia undergoes chemical adsorption and could be compatible with the long recovery time but C₄₈B₆N₆ should be good NO₂ sensors with quick response as well as short recovery time. Total (TDOS) and partial (PDOS) density of state calculations is also considered to elucidate the difference in the NH₃ and NO₂ gas detection mechanism of C₄₈B₆N₆. The overlap population density of state (OPDOS) indicated that the chemical adsorption is due to the overlap of atomic orbitals below the Fermi level. The calculated results suggest that the C₄₈B₆N₆ heterofullerene is a suitable sensor material for NO₂ and is an ideal material for elimination and filtering of ammonia.