DFT studies of OH‐functionalized open‐ended zigzag, armchair, and chiral single wall carbon nanotubes
Source abstract
Abstract
Abstract The functionalization of single‐wall carbon nanotubes (SWCNTs) by attaching various molecules or molecular groups to the exterior walls or tips has attracted much attention, because it offers a possible way to modify their electronic, chemical, optical and mechanical properties. In this contribution the results of DFT studies of pristine and OH‐modified open‐ended zigzag (9,0), armchair (5,5) and chiral (8,2) nanotubes are reported. The calculations have been performed for partially and fully functionalized at one end model SWCNTs with dangling bonds saturated with hydrogen atoms and a nonadditive dependence of attachment energy on the number of substituents was observed.
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Research context
OpenAlex topics: Carbon Nanotubes in Composites · Graphene research and applications · Boron and Carbon Nanomaterials Research
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References (7)
Show source-provided references
1. 10.1142/p08010.1142/p080 ↗
2. 10.1016/j.diamond.2004.11.00610.1016/j.diamond.2004.11.006 ↗
3. 10.1016/j.cplett.2006.08.08210.1016/j.cplett.2006.08.082 ↗
4. 10.1063/1.157738110.1063/1.1577381 ↗
5. M. J.Frisch G. W.Trucks H. B.Schlegel G. E.Scuseria M. A.Robb J. R.Cheeseman G.Scalmani V.Barone B.Mennucci G. A.Petersson H.Nakatsuji M.Caricato X.Li H. P.Hratchian A. F.Izmaylov J.Bloino G.Zheng J. L.Sonnenberg M.Hada M.Ehara K.Toyota R.Fukuda J.Hasegawa M.Ishida T.Nakajima Y.Honda O.Kitao H.Nakai T.Vreven J. A.Montgomery Jr. J. E.Peralta F.Ogliaro M.Bearpark J. J.Heyd E.Brothers K. N.Kudin V. N.Staroverov R.Kobayashi J.Normand K.Raghavachari A.Rendell J. C.Burant S. S.Iyengar J.Tomasi M.Cossi N.Rega J. M.Millam M.Klene J. E.Knox J. B.Cross V.Bakken C.Adamo J.Jaramillo R.Gomperts R. E.Stratmann O.Yazyev A. J.Austin R.Cammi C.Pomelli J. W.Ochterski R. L.Martin K.Morokuma V. G.Zakrzewski G. A.Voth P.Salvador J. J.Dannenberg S.Dapprich A. D.Daniels O.Farkas J. B.Foresman J. V.Ortiz J.Cioslowski andD. J.Fox Gaussian 09 Revision A.02 Gaussian Inc. Wallingford CT 2009.
6. 10.1016/j.theochem.2010.02.02610.1016/j.theochem.2010.02.026 ↗
7. E.Chełmecka K.Pasterny T.Kupka andL.Stobiński submitted.