DC pole | Wartość | Język |
dc.contributor.author | Chełmecka, E. | - |
dc.contributor.author | Pasterny, Karol | - |
dc.contributor.author | Kupka, T. | - |
dc.contributor.author | Stobiński, L. | - |
dc.date.accessioned | 2019-05-07T06:45:23Z | - |
dc.date.available | 2019-05-07T06:45:23Z | - |
dc.date.issued | 2012 | - |
dc.identifier.citation | Journal of Molecular Modeling, No. 4 (2012), s. 1463-1472 | pl_PL |
dc.identifier.issn | 1610-2940 | - |
dc.identifier.issn | 0948-5023 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12128/9041 | - |
dc.description.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. | pl_PL |
dc.language.iso | en | pl_PL |
dc.rights | Uznanie autorstwa-Użycie niekomercyjne 3.0 Polska | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/3.0/pl/ | * |
dc.subject | Armchair SWCNT | pl_PL |
dc.subject | DFT | pl_PL |
dc.subject | OH functionalization | pl_PL |
dc.subject | End substitution | pl_PL |
dc.subject | Hydroxylation energy | pl_PL |
dc.title | OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory | pl_PL |
dc.type | info:eu-repo/semantics/article | pl_PL |
dc.identifier.doi | 10.1007/s00894-011-1181-6 | - |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
|