title: OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory.
abstract: The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 Å for C(40)H(20), C(80)H(20), and C(140)H(20)) and with 1-10 hydroxyl groups at the end of the nanotube were fully optimized at the B3LYP/3-21G level, and in some cases at the B3LYP/6-31G level, and the energy associated with the attachment of the OH substituent was determined. The OH-group attachment energy was compared with the OH functionalization of phenanthrene and picene models and with previous results for zigzag (9.0) SWCNT systems. In comparison to zigzag SWCNTs, the armchair form is more (by about 5 to 10 kcal mol(-1)) reactive toward hydroxylation.
authors.affiliation: Division of Statistics, Department of Instrumental Analysis, Medical University of Silesia, 30, Ostrogórska Street, 41-200 Sosnowiec, Poland.
authors.forename: Elżbieta
authors.initials: E
authors.lastname: Chełmecka
authors.forename: Karol
authors.initials: K
authors.lastname: Pasterny
authors.forename: Teobald
authors.initials: T
authors.lastname: Kupka
authors.forename: Leszek
authors.initials: L
authors.lastname: Stobiński
mesh_terms: D002244:Carbon / Q000737:chemistry; D017665:Hydroxyl Radical / Q000737:chemistry*; D006900:Hydroxylation; D008956:Models, Chemical; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013059:Spectrum Analysis, Raman
chemical_list: D037742:Nanotubes, Carbon; D017665:Hydroxyl Radical; D002244:Carbon