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.