DFT calculations of structures, 13C NMR chemical shifts,and Raman RBM mode of simple models of small‐diameter zigzag (4,0) carboxylated single‐walled carbon nanotubes |
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| Authors: | Teobald Kupka Elżbieta Chełmecka Karol Pasterny Michał Stachów Leszek Stobiński |
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| Institution: | 1. Faculty of Chemistry, University of Opole, , 45‐052 Opole, Poland;2. Division of Statistics, Department of Instrumental Analysis, Medical University of Silesia, , 41‐200 Sosnowiec, Poland;3. A. Che?kowski Institute of Physics, University of Silesia, , 40‐007, Katowice, Poland;4. Institute of Physical Chemistry, Polish Academy of Sciences, , 01‐224 Warsaw, Poland |
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| Abstract: | Linearly conjugated benzene rings (acenes), belt‐shaped molecules (cyclic acenes), and models of single‐walled carbon nanotubes (SWCNTs) with one carboxylic group at the open end were fully optimized at the B3LYP/6‐31G* level of theory. These models were selected to obtain some insight into the nuclear isotropic changes resulting from systematically increasing the basic building units of open‐tip‐monocarboxylated SWCNTs. In addition, the position of radial breathing mode (RBM), empirically correlated with the SWCNT diameter, was directly related with the radius of model cyclic acene rings. A regular convergence of selected structural, NMR, and Raman parameters with the molecular system size increase was observed, and a simple two‐parameter mathematical formula enabled their estimation in infinity. The predicted 13C NMR chemical shifts of carbon atoms close to the substituted rim of carboxylated models of zigzag (4,0) SWCNTs differed significantly from the pristine nanotubes. Copyright © 2012 John Wiley & Sons, Ltd. |
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| Keywords: | acenes zigzag (4 0) SWCNT model COOH functionalization NMR Raman RBM mode DFT |
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