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DFT study of NH3(H2O) n=0,1,2,3 complex adsorption on the (8, 0) single-walled carbon nanotube

Shirvani, B. B ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.commatsci.2010.02.035
  3. Abstract:
  4. Theoretical study of NH3(H2O) n=0,1,2,3 adsorption on (8, 0) carbon nanotube was performed at the X3LYP/6-31G* level of density functional theory (DFT). The tube-NH3 interaction was discussed in the terms of binding energy (EB), coupling energy (EC), charge density, molecular orbitals, and dipole moments. The results reveal that addition of water molecules to tube-NH3 system increases the interaction between tube and ammonia molecule
  5. Keywords:
  6. Carbon nanotube ; NH3 adsorption ; Ammonia molecules ; Coupling energies ; DFT ; DFT study ; Theoretical study ; Water molecule ; Adsorption ; Binding energy ; Chemical bonds ; Complexation ; Density functional theory ; Molecular orbitals ; Molecules ; Single-walled carbon nanotubes (SWCN)
  7. Source: Computational Materials Science ; Volume 48, Issue 3 , 2010 , Pages 655-657 ; 09270256 (ISSN)
  8. URL: http://www.sciencedirect.com/science/article/pii/S0927025610001035