文章基本信息

标题：Raman spectra of carbon nanowires made of single walled carbon nanotubes encasing polyynes
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作者：Y. Kensi ; B. Fakrach ; AH. Rahmani 等
期刊名称：E3S Web of Conferences
印刷版ISSN：2267-1242
电子版ISSN：2267-1242
出版年度：2022
卷号：336
页码：1-4
DOI：10.1051/e3sconf/202233600018
语种：English
出版社：EDP Sciences
摘要：In this work, the Raman spectra of LCCs encapsulated single-walled carbon nanotubes (SWCNTs) are calculated using the spectral moment’s method. To derive the optimum configurations of the linear carbon chains inside nanotubes, the minimum energy calculations using a convenient Lennard-Jones expression of the van der Waals intermolecular potential is devoted. The optimized structures show that the minima correspond to nanotubes configurations with diameter close to 0.68nm. The influence of the nanotube diameter and chirality are investigated. We also address the important question of the effect of filling degree using the frequency of Raman active modes. These predictions are useful to interpret the experimental data.