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.
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Document Type: Research Article
Publication date: October 1, 2011
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