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DFT studies of OH‐functionalized open‐ended zigzag, armchair, and chiral single wall carbon nanotubes
Author(s) -
Chełmecka E.,
Pasterny K.,
Kupka T.,
Stobiński L.
Publication year - 2011
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201001113
Subject(s) - zigzag , carbon nanotube , dangling bond , materials science , surface modification , molecule , asymmetric carbon , nanotechnology , hydrogen bond , selective chemistry of single walled nanotubes , computational chemistry , chirality (physics) , chemical physics , optical properties of carbon nanotubes , nanotube , organic chemistry , chemistry , physics , geometry , silicon , quantum mechanics , optoelectronics , mathematics , optically active , chiral symmetry breaking , quark , nambu–jona lasinio model
The functionalization of single‐wall carbon nanotubes (SWCNTs) by attaching various molecules or molecular groups to the exterior walls or tips has attracted much attention, because it offers a possible way to modify their electronic, chemical, optical and mechanical properties. In this contribution the results of DFT studies of pristine and OH‐modified open‐ended zigzag (9,0), armchair (5,5) and chiral (8,2) nanotubes are reported. The calculations have been performed for partially and fully functionalized at one end model SWCNTs with dangling bonds saturated with hydrogen atoms and a nonadditive dependence of attachment energy on the number of substituents was observed.