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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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
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author Chełmecka, Elżbieta
Pasterny, Karol
Kupka, Teobald
Stobiński, Leszek
author_facet Chełmecka, Elżbieta
Pasterny, Karol
Kupka, Teobald
Stobiński, Leszek
author_sort Chełmecka, Elżbieta
collection PubMed
description 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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spelling pubmed-33130372012-03-30 OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory Chełmecka, Elżbieta Pasterny, Karol Kupka, Teobald Stobiński, Leszek J Mol Model Original Paper 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] Springer-Verlag 2011-07-23 2012 /pmc/articles/PMC3313037/ /pubmed/21785933 http://dx.doi.org/10.1007/s00894-011-1181-6 Text en © The Author(s) 2011 https://creativecommons.org/licenses/by-nc/4.0/ This article is distributed under the terms of the Creative Commons Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
spellingShingle Original Paper
Chełmecka, Elżbieta
Pasterny, Karol
Kupka, Teobald
Stobiński, Leszek
OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory
title OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory
title_full OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory
title_fullStr OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory
title_full_unstemmed OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory
title_short OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory
title_sort oh-functionalized open-ended armchair single-wall carbon nanotubes (swcnt) studied by density functional theory
topic Original Paper
url 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
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AT kupkateobald ohfunctionalizedopenendedarmchairsinglewallcarbonnanotubesswcntstudiedbydensityfunctionaltheory
AT stobinskileszek ohfunctionalizedopenendedarmchairsinglewallcarbonnanotubesswcntstudiedbydensityfunctionaltheory

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