Journal
JOURNAL OF MOLECULAR MODELING
Volume 18, Issue 4, Pages 1463-1472Publisher
SPRINGER
DOI: 10.1007/s00894-011-1181-6
Keywords
Armchair SWCNT; DFT; OH functionalization; End substitution; Hydroxylation energy
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Funding
- Polish Council for Science [NR 15-0011-04/2008, KB/72/13447/IT1-B/U/08]
- Medical University of Silesia
- University of Silesia
- University of Opole
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The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 angstrom 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 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.
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