Vibrational anatomy of C90, C96, and C100 fullertubes: probing Frankenstein's skeletal structures of fullerene head endcaps and nanotube belt midsection
Vibrational anatomy of C90, C96, and C100 fullertubes: probing Frankenstein's skeletal structures of fullerene head endcaps and nanotube belt midsection
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C90、C96 和 C100 富勒管的振动解剖学：探测富勒烯头端盖和纳米管带中段的弗兰肯斯坦骨骼结构
DOI：
10.1039/d2nr01870e
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发表时间：
2022
期刊：
影响因子：
6.7
通讯作者：
Popov, Alexey A.
中科院分区：
文献类型：
--
作者：
Schiemenz, Sandra;Koenig, Ryan M.;Stevenson, Steven;Avdoshenko, Stanislav M.;Popov, Alexey A.
富勒烯管是具有纳米管状中间部分和富勒烯状端盖的管状富勒烯。为了理解球形富勒烯和纳米管之间的这种中间形式如何反映在振动模式中，我们对富勒烯管C90-D5 h、C96-D3 d和C100-D5 d的IR和拉曼光谱进行了全面的研究。实验和DFT计算的光谱之间的一个很好的协议，使详细的振动分配，并允许在不同部分的富勒管的振动模式的本地化程度的分析。进行投影分析，以建立带中段和富勒烯头帽的振动与纳米管和富勒烯C60-Ih的模式之间的精确数值对应关系。因此，我们不仅可以识别富勒烯类和CNT类振动的富勒烯管，但也跟踪其来源于特定的振动模式的CNT和C60-Ih。红外光谱被发现是由类似的C60-Ih的IR活性模式的富勒烯样帽的振动为主，而在拉曼光谱帽和带振动被发现是同样活跃。与仅检测到两个单声子带的CNT的共振拉曼光谱不同，富勒管的拉曼光谱表现出几种CNT样振动，从而提供关于纳米管声子的额外信息。
Fullertubes are tubular fullerenes with nanotube-like middle section and fullerene-like endcaps. To understand how this intermediate form between spherical fullerenes and nanotubes is reflected in the vibrational modes, we performed comprehensive studies of IR and Raman spectra of fullertubes C90-D5h, C96-D3d, and C100-D5d. An excellent agreement between experimental and DFT-computed spectra enabled a detailed vibrational assignment and allowed an analysis of the localization degree of the vibrational modes in different parts of fullertubes. Projection analysis was performed to establish an exact numerical correspondence between vibrations of the belt midsection and fullerene headcaps to the modes of nanotubes and fullerene C60-Ih. As a result, we could not only identify fullerene-like and CNT-like vibrations of fullertubes, but also trace their origin in specific vibrational modes of CNT and C60-Ih. IR spectra were found to be dominated by vibrations of fullerene-like caps resembling IR-active modes of C60-Ih, whereas in Raman spectra both caps and belt vibrations are found to be equally active. Unlike the resonance Raman spectra of CNTs, in which only two single-phonon bands are detected, the Raman spectra of fullertubes exhibit several CNT-like vibrations and thus provide additional information on nanotube phonons.