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
刊名	Carbon
	2011
卷号	49 期号:10 页码:3340-3345
关键词	wall carbon nanotubes ab-initio calculation phase laser-ablation perturbation-theory basis-set molecules energy raman spectra chains
ISSN号	0008-6223
中文摘要	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.
原文出处	://WOS:000291959300024
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/30380]
专题	金属研究所_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.