Ab initio prediction of SiC nanotubes with negative strain energy
Ab initio prediction of SiC nanotubes with negative strain energy
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负应变能 SiC 纳米管的从头预测
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
T. Kimoto
中科院分区：
文献类型：
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作者：
G. Alfieri;T. Kimoto
单层碳化硅纳米管（SiCNT）被认为是亚稳态结构，这就是为什么只有纳米管纤维或多晶纳米管已经通过实验获得。在这项研究中，我们报告了氢如何帮助克服 SiCNT 的亚稳定性。从 SiC 石墨片开始，我们分析了部分或完全氢化对 SiCNT 电子性能和结构稳定性的影响。结果表明，一般来说，氢化会加宽 SiC 石墨片和纳米管的带隙，并且无论手性和直径如何差异，都会导致能量稳定的 SiCNT 的形成。
Single-layer SiC nanotubes (SiCNTs) are known to be metastable structures that is why only nanotubular fibers or polygrained nanotubes have been obtained experimentally. In this study, we report on how hydrogen helps to overcome the metastability of SiCNTs. Starting from SiC graphitic sheets, we analyzed the impact of either partial or full hydrogenation on the electronic properties and structural stability of SiCNTs. It is shown that, in general, hydrogenation widens the band gap of both SiC graphitic sheets and nanotubes and, irrespective of the difference in chirality and diameter, leads to the formation of energetically stable SiCNTs.