DFT calculations of structures, ¹³C NMR chemical shifts and Raman RBM mode of simple models of ultra small diameter (4,0) zigzag hydroxylated single wall carbon nanotubes

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• 作者：Teobald Kupka^a ; ^{teobaldk@yahoo.com} ; ^{teobaldk@gmail.com} ; Micha艂 Stach&oacute ; w^a ; El偶bieta Che艂mecka^b ; Karol Pasterny^c ; Leszek Stobi艅ski^d
• 关键词：Acenes ; Model zigzag (4 ; 0) SWCNT ; OH functionalization ; NMR ; Raman RBM mode ; DFT
• 刊名：Synthetic Metals
• 出版年：2012
• 期刊代码：77_03796779
• 类别：ph
• 出版时间：May, 2012
• 卷：162
• 期：7-8
• 页码：573-583
• 文件大小：1973 K

摘要

Selected acenes, cyclic acenes and model zigzag (4,0) single wall carbon nanotubes (SWCNTs) with one hydroxylic group at the open end were fully optimized at the B3LYP/6-31G* level of theory. The impact of molecule size on the B3LYP/pcS-2 calculated ¹³C NMR chemical shifts was studied to characterize pristine and tip-monofunctionalized ultra narrow SWCNTs. The harmonic frequency of Raman radial breathing mode (RBM) was determined for monohydroxylated cyclic acenes and correlated with their diameter. A regular convergence of selected CC bond lengths, RBM frequency and carbon chemical shifts upon increasing the size of the systems was observed and fitted toward very large systems with two-parameter mathematical formula. The observed values of selected structural, Raman and ¹³C NMR chemical shifts in the studied models point out toward a feasibility of NMR technique as a tool for characterization of pristine and OH functionalized SWCNT materials.