Interaction of porphine with closed-end zigzag (6,0) single-walled carbon nanotube: The effect of parameters in DMoI3 DFT calculations

Journal of Computational and Theoretical Nanoscience

Volumn 5, Issue 11, 2008, Pages 2114-2118

  Basiuk, Vladimir A ^a  

^a INSTITUTO DE CIENCIAS NUCLEARES   (Mexico)

Author keywords

Basis sets; BLYP density functional theory; Closed end; Noncovalent interactions; Porphine; Single walled carbon nanotube; Zigzag (6,0)

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; FLOW INTERACTIONS; MATHEMATICAL MODELS; MOLECULAR ORBITALS; NANOCOMPOSITES; NANOTUBES; PORPHYRINS; PROBABILITY DENSITY FUNCTION; SINGLE-WALLED CARBON NANOTUBES (SWCN); SULFUR COMPOUNDS;

BASIS SETS; BLYP DENSITY FUNCTIONAL THEORY; CLOSED-END; NONCOVALENT INTERACTIONS; PORPHINE; ZIGZAG (6,0);

CARBON NANOTUBES;

EID: 57649239930     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2008.1106     Document Type: Article

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