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通过密度泛函理论研究 OH 功能化开口扶手椅型单壁碳纳米管（SWCNT）。

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

机构信息

Division of Statistics, Department of Instrumental Analysis, Medical University of Silesia, 30, Ostrogórska Street, 41-200 Sosnowiec, Poland.

出版信息

J Mol Model. 2012 Apr;18(4):1463-72. doi: 10.1007/s00894-011-1181-6. Epub 2011 Jul 23.

DOI:10.1007/s00894-011-1181-6
PMID:21785933
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3313037/
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.

摘要

不同长度（C(40)H(20)为 3.7 Å、C(80)H(20)为 8.8 Å、C(140)H(20)为 16.0 Å）和带有 1-10 个末端羟基的理想扶手椅（5,5）单壁碳纳米管（SWCNTs）的结构在 B3LYP/3-21G 水平上进行了全优化，在某些情况下在 B3LYP/6-31G 水平上进行了全优化，并确定了与纳米管末端 OH 取代基附着相关的能量。将 OH-基团的附着能与菲和苝模型的 OH 官能化以及之前关于锯齿形（9.0）SWCNT 体系的结果进行了比较。与锯齿形 SWCNT 相比，扶手椅形式对羟化反应的活性更高（约高 5 至 10 kcal mol(-1))。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/7ca57eaaf111/894_2011_1181_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/6755860d408c/894_2011_1181_Figa_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/3feba1d24f17/894_2011_1181_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/d69204116335/894_2011_1181_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/34dfc025e17a/894_2011_1181_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/ae4d780fd138/894_2011_1181_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/3b3f1d146d59/894_2011_1181_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/d742b9b2f87d/894_2011_1181_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/c44a8b28bc82/894_2011_1181_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/7a870567e023/894_2011_1181_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/7ca57eaaf111/894_2011_1181_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/6755860d408c/894_2011_1181_Figa_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/3feba1d24f17/894_2011_1181_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/d69204116335/894_2011_1181_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/34dfc025e17a/894_2011_1181_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/ae4d780fd138/894_2011_1181_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/3b3f1d146d59/894_2011_1181_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/d742b9b2f87d/894_2011_1181_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/c44a8b28bc82/894_2011_1181_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/7a870567e023/894_2011_1181_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae9e/3313037/7ca57eaaf111/894_2011_1181_Fig9_HTML.jpg

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本文引用的文献

1
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Micron. 2006;37(5):486-91. doi: 10.1016/j.micron.2005.10.011. Epub 2005 Nov 21.
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Electronic structure of tubular aromatic molecules derived from the metallic (5,5) armchair single wall carbon nanotube.源自金属性（5,5）扶手椅型单壁碳纳米管的管状芳香分子的电子结构。
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Hydrogen dissociation on diene-functionalized carbon nanotubes.二烯功能化碳纳米管上的氢解离。
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DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes.DFT 研究羧酸封端的锯齿形和扶手椅型单壁碳纳米管。
J Mol Model. 2012 May;18(5):2241-6. doi: 10.1007/s00894-011-1242-x. Epub 2011 Oct 1.