DFT calculations of structures, 13C NMR chemical shifts and Raman RBM mode of simple models of ultra small diameter (4,0) zigzag hydroxylated single wall carbon nanotubes

Synthetic Metals

Volumn 162, Issue 7-8, 2012, Pages 573-583

  Kupka, Teobald ^a   Stachów, Michał ^a   Chełmecka, Elzbieta ^b   Pasterny, Karol ^c   Stobiński, Leszek ^d  

^a UNIVERSITY OF OPOLE   (Poland)

^b MEDICAL UNIVERSITY OF SILESIA   (Poland)

^c UNIVERSITY OF SILESIA   (Poland)

^d INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

Author keywords

Acenes; DFT; Model zigzag (4,0) SWCNT; NMR; OH functionalization; Raman RBM mode

Indexed keywords

ACENES; DFT; DFT CALCULATION; FUNCTIONALIZATIONS; FUNCTIONALIZED; HARMONIC FREQUENCY; HYDROXYLIC GROUPS; LARGE SYSTEM; MATHEMATICAL FORMULAS; MOLECULE SIZES; NMR CHEMICAL SHIFTS; NMR TECHNIQUES; RADIAL BREATHING MODE; RAMAN RBM MODE; ULTRA-SMALL;

CARBON NANOTUBES; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; HYDROXYLATION; NUCLEAR MAGNETIC RESONANCE;

C (PROGRAMMING LANGUAGE);

EID: 84858715718     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.synthmet.2012.02.002     Document Type: Article

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