CNx nanotubes with pyridinelike structures: p-type semiconductors and Li storage materials
CNx nanotubes with pyridinelike structures: p-type semiconductors and Li storage materials
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DOI：
10.1063/1.2975237
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发表时间：
2008-09-14
影响因子：
4.4
通讯作者：
Wang, L. B.
中科院分区：
文献类型：
--
作者：
Li, Y. F.;Zhou, Z.;Wang, L. B.
利用密度泛函理论（DFT）计算，我们研究了一系列单壁CNx纳米管中的类吡啶结构，发现管的手性和直径在类吡啶结构的形成中起着重要的作用.实验观察到的CNx纳米管的施主态不是由吡啶类结构引起的，而是由更多的N-C缺陷（N原子取代C原子）引起的。Li在类吡啶缺陷处的吸附能很大，穿透缺陷的能垒很低，使得类吡啶结构的CNx纳米管具有更强的储锂能力。(C)2008年美国物理学会。[DOI 10.1063/1.2975237]
Using density functional theory (DFT) computations, we investigated pyridinelike structures in a series of single-walled CNx nanotubes and found that tube chirality and diameter play important roles in the formation of pyridinelike structures. Not pyridinelike structures but more N-C defects (N atoms substituting for C atoms) should be responsible for the experimentally observed donor states of CNx nanotubes. The adsorption energies of Li at the pyridinelike defect are so large and the energy barrier for lithium penetrating the defect is so low that CNx nanotubes with pyridinelike structures have enhanced capability for lithium storage. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2975237]