First-principles study of Co-doped single-walled silicon nanotubes
First-principles study of Co-doped single-walled silicon nanotubes
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DOI：
10.1088/0957-4484/19/20/205707
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发表时间：
2008-05
期刊：
影响因子：
3.5
通讯作者：
T. He;Mingwen Zhao;Weifeng Li;Xiaohang Lin;Xuejuan Zhang;Xiangdong Liu;Yueyuan Y. Xia;L. Mei
中科院分区：
文献类型：
--
作者：
T. He;Mingwen Zhao;Weifeng Li;Xiaohang Lin;Xuejuan Zhang;Xiangdong Liu;Yueyuan Y. Xia;L. Mei
通过自旋极化密度泛函计算，研究了CoSi2化学计量学下共掺杂单壁硅纳米管（CoSi2NTs）的稳定构型、能量学和电子结构。我们发现Co原子掺入到sint管壁中不仅有效地稳定了管，而且调整了它们的电子性质。CoSi2NTs的形成能远低于原始sint的形成能，表明这些管的可能性。CoSi2NTs的电子结构显示出金属的特性。这为稳定的sint提供了一条有前途的合成途径，可能在构建纳米级器件中找到潜在的应用。
We performed spin-polarized density functional calculations to study the stable configurations, energetics and electronic structures of Co-doped single-walled silicon nanotubes (CoSi2NTs) with the stoichiometry of CoSi2. We found that the incorporation of Co atoms into the wall of SiNTs not only effectively stabilizes the tubes but also tunes their electronic properties. The formation energies of the CoSi2NTs are much lower than those of pristine SiNTs, indicating the plausibility of these tubes. The electronic structures of the CoSi2NTs display the characters of metals. This provides a promising synthetic route to stable SiNTs which may find potential applications in building nanoscale devices.