Energetics of linear carbon chains in one-dimensional restricted environment.
Energetics of linear carbon chains in one-dimensional restricted environment.
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DOI：
10.1039/b812635f
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发表时间：
2009-01
期刊：
影响因子：
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通讯作者：
M. Kertész;Shujiang Yang
中科院分区：
文献类型：
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作者：
M. Kertész;Shujiang Yang
采用杂化密度泛函理论（DFT）方法研究了偶、奇线性C（n）碳链团簇的能量学。这些分子物种是特别有趣的，由于他们最近的观察内的碳纳米管偏振共振拉曼光谱和高分辨率透射电子显微镜（HRTEM）的不同研究小组。中性，阴离子和双阴离子碳链的研究与尺寸高达n=75，虽然大多数提出的计算是有限的nC（2n）是40-20千卡摩尔（-1）的顺序，这逐渐减少与链的大小，n。这些障碍可以在高温合成或退火条件下克服，但不能在HRTEM和拉曼实验冷却时克服。因此，除了已经观察到的长链之外，在适当的条件下，在碳纳米管内部还应该观察到较短的链。
The energetics of even and odd linear C(n) carbon chain clusters are investigated by hybrid density functional theory (DFT) calculations. These molecular species are especially interesting due to their recent observation inside carbon nanotubes by polarized resonant Raman spectroscopy and high-resolution transmission electron microscopy (HRTEM) by different research groups. Neutral, anionic and dianionic carbon chains were studied with sizes up to n=75, although most presented calculations are limited to nC(2n) is of the order of 40-20 kcal mol(-1), which gradually decreases with increasing chain size, n. These barriers can be overcome during the high temperature synthesis or annealing conditions, but not when cooled down for the HRTEM and Raman experiments. Therefore, in addition to the already observed long chains also shorter chains should be observable under appropriate conditions inside carbon nanotubes.