Skip to main content
padlock icon - secure page this page is secure

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

Buy Article:

$105.00 + tax (Refund Policy)

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.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Article Media
No Metrics


Document Type: Research Article

Publication date: October 1, 2011

More about this publication?
  • 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.
  • Editorial Board
  • Information for Authors
  • Submit a Paper
  • Subscribe to this Title
  • Terms & Conditions
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more