Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations

Journal of Chemical Physics

Volumn 131, Issue 11, 2009, Pages

  Tang, Shaobin ^a   Cao, Zexing ^a  

^a XIAMEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER-FREE; BASIS OF CALCULATION; DEFECT SITES; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRONIC CONFIGURATION; OPTIMIZED GEOMETRIES; SHARP CONTRAST; TOPOLOGICAL DEFECT;

ADSORPTION; BINDING ENERGY; BINDING SITES; CARBON NANOTUBES; CHARGE TRANSFER; CHEMISORPTION; DEFECT DENSITY; DEFECTS; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; ION EXCHANGE; NITRIC OXIDE; NITROGEN OXIDES; NUCLEAR ENERGY; POTENTIAL ENERGY; SINGLE-WALLED CARBON NANOTUBES (SWCN);

DENSITY FUNCTIONAL THEORY;

EID: 72949091632     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3226572     Document Type: Article

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