Density functional theory study of carbon monoxide adsorption on the inside and outside of the armchair single-walled carbon nanotubes

Current Applied Physics

Volumn 11, Issue 3, 2011, Pages 776-782

  Azizi, K ^a   Hashemianzadeh, S Majid ^b   Bahramifar, Sh ^a  

^a UNIVERSITY OF KURDISTAN   (Iran)

^b IRAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Iran)

Author keywords

Armchair single walled carbon nanotubes (SWCNTs); Carbon monoxide; Density functional theory (DFT) calculations; Physisorption

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION PROCESS; ARM-CHAIR NANOTUBES; ARMCHAIR SINGLE-WALLED CARBON NANOTUBES (SWCNTS); ATOMIC ORBITAL; B3LYP DENSITY FUNCTIONAL; CARBON MONOXIDE ADSORPTION; CO MOLECULE; DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS; EQUILIBRIUM DISTANCES; HOMO-LUMO ENERGY GAP; INNER WALLS; MOLECULAR AXIS; MOLECULE SYSTEM; PARTIAL CHARGES; TUBE DIAMETERS;

CARBON MONOXIDE; DENSITY FUNCTIONAL THEORY; MOLECULAR ORIENTATION; MOLECULAR OXYGEN; PHYSISORPTION; QUANTUM CHEMISTRY;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 79951674557     PISSN: 15671739     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cap.2010.11.071     Document Type: Article

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