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

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/...

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Detalles Bibliográficos
Autores principales: Chełmecka, Elżbieta, Pasterny, Karol, Kupka, Teobald, Stobiński, Leszek
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer-Verlag 2011
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3313037/
https://www.ncbi.nlm.nih.gov/pubmed/21785933
http://dx.doi.org/10.1007/s00894-011-1181-6
Descripción
Sumario: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. [Figure: see text]

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