Electronic properties of adsorption nitrogen monoxide on inside and outside of the armchair single wall carbon nanotubes: A density functional theory calculations

Journal of Physical Chemistry C

Volumn 112, Issue 10, 2008, Pages 3597-3604

  Rafati, A Abbas ^a   Hashemianzadeh, S Majid ^b   Nojini, Z Bolboli ^a  

^a BU ALI SINA UNIVERSITY   (Iran)

^b IRAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ATOMIC PHYSICS; ATOMS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; GAS ADSORPTION; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR ORIENTATION; MOLECULES; NANOCOMPOSITES; NANOPORES; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; NANOTECHNOLOGY; NANOTUBES; NITROGEN; NONMETALS; OXYGEN; PHYSISORPTION; PROBABILITY DENSITY FUNCTION; ROCKETS; SINGLE-WALLED CARBON NANOTUBES (SWCN); TUBES (COMPONENTS); WALLS (STRUCTURAL PARTITIONS);

ADSORPTION ENERGIES; ADSORPTION OF NITROGEN; ADSORPTION PROCESSES; AMERICAN CHEMICAL SOCIETY (ACS); C ATOMS; COMPUTATIONAL RESULTS; DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS; DENSITY-FUNCTIONAL THEORY (DFT); EQUILIBRIUM DISTANCES; HIGHEST-OCCUPIED MOLECULAR ORBITAL (HOMO); INNER WALLS; MOLECULAR AXIS; MOLECULAR ORBITAL (MO) ENERGY; NANO TUBE; NITROGEN MONOXIDE; NO MOLECULES; PARTIAL CHARGES; PHYSISORBED; SINGLE WALL CARBON NANOTUBES (SWCNTS); TUBE DIAMETERS;

CARBON NANOTUBES;

EID: 42449124901     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp709955g     Document Type: Article

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