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 | 2019-05-06T12:01:54Z | - |
dc.date.available | 2019-05-06T12:01:54Z | - |
dc.date.issued | 2012 | - |
dc.identifier.citation | Journal of Molecular Modeling, No. 5 (2012), s. 2241-2246 | pl_PL |
dc.identifier.issn | 1610-2940 | - |
dc.identifier.issn | 0948-5023 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12128/9038 | - |
dc.description.abstract | Structure and energy calculations of pristine and
COOH-modified model single wall carbon nanotubes
(SWCNTs) of different length were performed at B3LYP/
6-31G* level of theory. From 1 to 9 COOH groups were
added at the end of the nanotube. The differences in
structure and energetics of partially and fully functionalized
SWCNTs at one end of the nanotube are observed. Up to
nine COOH groups could be added at one end of (9,0)
zigzag SWCNT in case of full functionalization. However,
for (5,5) armchair SWCNT, the full functionalization was
impossible due to steric crowding and rim deformation. The dependence of substituent attachment energy on the number
of substituents at the carbon nanotube rim was observed. | 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 | Carboxylation energy | pl_PL |
dc.subject | COOH functionalization | pl_PL |
dc.subject | DFT | pl_PL |
dc.subject | End-substitution | pl_PL |
dc.subject | Zigzag and armchair SWCNT | pl_PL |
dc.title | DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes | pl_PL |
dc.type | info:eu-repo/semantics/article | pl_PL |
dc.identifier.doi | 10.1007/s00894-011-1242-x | - |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
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