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

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Abstract:

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.

Keywords: HETEROFULLERENE; NBO; OPDOS; PDOS; SURFACE ADSORPTION; TDOS

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2011.1938

Publication date: 2011-10-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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