Vibrational and NMR properties of polyynes

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	Vibrational and NMR properties of polyynes
	M. M. Haque; L. C. Yin; A. R. T. Nugraha; R. Saito
	2011
发表期刊	Carbon
ISSN	0008-6223
卷号	49 期号:10 页码:3340-3345
摘要	The bond-stretching phonon modes of linear polyynes with hydrogen atom termination at the both ends are calculated as a function of chain length within the density functional theory. The frequency of one of two particular Raman active phonon modes monotonically decreases with the increase of polyyne chain length while that of the other one shows an oscillating behavior, consistent with previous Raman measurements. The relative Raman intensity of the two phonon modes are evaluated by optimized geometries for ground states and excited states. We also present a nuclear magnetic resonance (NMR) calculation for spin-spin coupling constants as a function of distance between hydrogen and carbon-13 nuclei and, within carbon-13 nuclei, up to the polyyne center of symmetry. We compare the calculated results with recent NMR experiments. (C) 2011 Elsevier Ltd. All rights reserved.
部门归属	[haque, md. mahbubul; nugraha, ahmad r. t.; saito, riichiro] tohoku univ, dept phys, sendai, miyagi 9808578, japan. [yin, lichang] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;saito, r (reprint author), tohoku univ, dept phys, sendai, miyagi 9808578, japan;nugraha@flex.phys.tohoku.ac.jp rsaito@flex.phys.tohoku.ac.jp
关键词	Wall Carbon Nanotubes Ab-initio Calculation Phase Laser-ablation Perturbation-theory Basis-set Molecules Energy Raman Spectra Chains
URL	查看原文
WOS记录号	WOS:000291959300024
引用统计	被引频次：11[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30380
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. M. Haque,L. C. Yin,A. R. T. Nugraha,et al. Vibrational and NMR properties of polyynes[J]. Carbon,2011,49(10):3340-3345.
APA	M. M. Haque,L. C. Yin,A. R. T. Nugraha,&R. Saito.(2011).Vibrational and NMR properties of polyynes.Carbon,49(10),3340-3345.
MLA	M. M. Haque,et al."Vibrational and NMR properties of polyynes".Carbon 49.10(2011):3340-3345.