http://hdl.handle.net/20.500.12128/9041
Title: | OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory |
Authors: | Chełmecka, E. Pasterny, Karol Kupka, T. Stobiński, L. |
Keywords: | Armchair SWCNT; DFT; OH functionalization; End substitution; Hydroxylation energy |
Issue Date: | 2012 |
Citation: | Journal of Molecular Modeling, No. 4 (2012), s. 1463-1472 |
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 C40H20, C80H20, and C140H20) 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 OHgroup 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. |
URI: | http://hdl.handle.net/20.500.12128/9041 |
DOI: | 10.1007/s00894-011-1181-6 |
ISSN: | 1610-2940 0948-5023 |
Appears in Collections: | Artykuły (WNŚiT) |
File | Description | Size | Format | |
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Chelmecka_OH_functionalized_open_ended_armchair_single_wall.pdf | 521,38 kB | Adobe PDF | View/Open |
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