First Principles Study of NO and NNO Chemisorption on Silicon Carbide Nanotubes and Other Nanotubes.
First Principles Study of NO and NNO Chemisorption on Silicon Carbide Nanotubes and Other Nanotubes.
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DOI：
10.1021/ct800273c
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发表时间：
2008-09
影响因子：
5.5
通讯作者：
Guohua Gao;H. Kang
中科院分区：
文献类型：
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作者：
Guohua Gao;H. Kang
使用基于第一性原理的方法，我们发现NO和NNO分子可以在碳化硅纳米管（SiCNTs）上以可观的结合能被化学吸附，而碳纳米管（CNTs）或氮化硼纳米管（BNNTs）则不是这样。详细分析了各种异构体的能量学、几何结构和电子结构。SiCNT-NO配合物的吸附能（~ -0.7 eV）较大。该配合物表现出磁性，并且当多个NO分子被吸附时，观察到自旋的铁磁耦合。这一观察结果表明，磁性可以用来检测吸附的NO分子的数量。SiCNT-NNO配合物是一种非磁性体系，其五元环在结合位点形成。
Using methods based on first principles, we find that NO and NNO molecules can be chemisorbed on silicon carbide nanotubes (SiCNTs) with an appreciable binding energy and that this is not the case for either carbon nanotubes (CNTs) or boron nitride nanotubes (BNNTs). A detailed analysis of the energetics, geometry, and electronic structure of various isomers of the complexes was performed. The adsorption energy (∼-0.7 eV) is larger for the SiCNT-NO complex. The complex exhibits magnetism, and a ferromagnetic coupling of spins is observed when more than one NO molecule is adsorbed. This observation suggests that magnetic properties can be used to sense the amount of NO molecules adsorbed. The SiCNT-NNO complex is a nonmagnetic system in which five-membered rings form at the binding site.