DFT study of NH3 adsorption on the (5,0), (8,0), (5,5) and (6,6) single-walled carbon nanotubes. Calculated binding energies, NMR and NQR parameters

Physica B: Condensed Matter

Volumn 405, Issue 6, 2010, Pages 1455-1460

  Shirvani, Bahram B ^a   Beheshtian, Javad ^a   Esrafili, Mehdi D ^a   Hadipour, Nasser L ^a  

^a TARBIAT MODARES UNIVERSITY   (Iran)

Author keywords

Binding energy; Chemical shielding; DFT; NMR; NQR; Single walled carbon nanotube

Indexed keywords

ADSORPTION DEPENDENCE; ASYMMETRY PARAMETER; CHEMICAL SHIELDING; CHEMICAL SHIELDING TENSORS; DFT; DFT CALCULATION; DFT STUDY; EXTERNAL SURFACES; NUCLEAR QUADRUPOLE COUPLING CONSTANTS; TUBE DIAMETERS;

ADSORPTION; BINDING ENERGY; CARBON NANOTUBES; ELECTRONIC STRUCTURE; NUCLEAR ENERGY; NUCLEAR MAGNETIC RESONANCE; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SHIELDING; SULFUR COMPOUNDS;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 76349102547     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2009.11.052     Document Type: Article

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