Structural and Electronic Properties of Ammonia Adsorption on the C₃₀B₁₅N₁₅ Heterofullerene: A Density Functional Theory Study

Adsorption of NH₃ on external surface of C₃₀B₁₅N₁₅ heterofullerene is investigated using DFT. Attachment of ammonia at three sites on C₃₀B₁₅N₁₅ heterofullerenes is compared with the bare C₃₀B₁₅N₁₅ model optimized at B3LYP/6-31G* level of theory using Gaussian 03. The high surface binding energies indicates that ammonia undergoes chemical adsorption and could be compatible with the long recovery time. Total (TDOS) and partial (PDOS) density of state calculation on C₃₀B₁₅N₁₅ show that the ammonia does not modify the DOS. Overlap population density of state (OPDOS) indicated that the chemical adsorption is due to overlap of atomic orbitals below the Fermi level and heterofullerene has a bonding character in lower HOMO orbitals. DOS results suggest that the C₃₀B₁₅N₁₅ heterofullerene is an ideal material for elimination or/and filtering of ammonia.