OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory

Journal of Molecular Modeling

Volumn 18, Issue 4, 2012, Pages 1463-1472

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

^a MEDICAL UNIVERSITY OF SILESIA   (Poland)

^b UNIVERSITY OF SILESIA   (Poland)

^c UNIVERSITY OF OPOLE   (Poland)

^d INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

^e WARSAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Armchair SWCNT; DFT; End substitution; Hydroxylation energy; OH functionalization

Indexed keywords

CARBON; HYDROCARBON; HYDROXYL GROUP; PHENANTHRENE; SINGLE WALLED NANOTUBE;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROXYLATION; MEDICAL DEVICE; OPEN ENDED ARMCHAIR; PRIORITY JOURNAL;

CARBON; HYDROXYL RADICAL; HYDROXYLATION; MODELS, CHEMICAL; NANOTUBES, CARBON; SPECTRUM ANALYSIS, RAMAN;

EID: 84858441211     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1181-6     Document Type: Article

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