Lithium absorption on single-walled boron nitride, aluminum nitride, silicon carbide and carbon nanotubes: A first-principles study
Lithium absorption on single-walled boron nitride, aluminum nitride, silicon carbide and carbon nanotubes: A first-principles study
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DOI：
10.1016/j.jpcs.2015.11.006
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发表时间：
2016-03
影响因子：
4
通讯作者：
M. Ganji;Z. Dalirandeh;M. Khorasani
中科院分区：
文献类型：
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作者：
M. Ganji;Z. Dalirandeh;M. Khorasani
采用DFT-B3 LYP方法研究了Li原子在CNT、BNNT、AlNNT和SiCNT上的吸附。我们发现Li原子可以化学吸附在锯齿形SiCNT上，结合能为-2.358 eV，电荷转移为0.842| e|，这是大于其他纳米管的结果。Li在SiCNT上的结合能大于活化能，表明Li金属在SiCNT上可以很好的分散。此外，由SiCNT上的锂吸附引起的平均电压表明SiCNT可以表现出类似于锂金属阳极的稳定阳极。结合的性质已合理化，通过分析电子结构。我们的研究结果表明，Li-BNNT，Li-SiCNT和Li-AlNNT系统具有自旋极化行为，在未来的自旋电子学中具有迷人的潜在应用。此外，Li-SiCNT系统具有相当小的带隙，可能是一种有前途的光学应用材料和在其环境中的活性分子。
Using the DFT-B3LYP calculations we investigate the adsorption of Li atom on CNT, BNNT, AlNNT and SiCNT. We found that Li atom can be chemisorbed on zig-zag SiCNT with binding energy of −2.358 eV and charge transfer of 0.842 |e|, which are larger than the results of other nanotubes. The binding energy of Li on SiCNT is foun to be stronger than activation energy barrier indicating that Li metal could be well dispersed on SiCNTs. Furthermore, the average voltage caused by the lithium adsorption on SiCNT demonstrated that SiCNTs could exhibit as a stable anode similar to the lithium metal anode. The binding nature has been rationalized by analyzing the electronic structures. Our findings demonstrate that Li-BNNT, Li-SiCNT and Li-AlNNT systems exhibit spin polarized behaviors and can fascinating potential application in future spintronics. Also, Li-SiCNT system with rather small band gap might be a promising material for optical applications and active molecule in its environment.