Structural and electronic properties of chiral single-wall copper nanotubes
Structural and electronic properties of chiral single-wall copper nanotubes
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DOI：
10.1007/s11433-013-5387-8
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发表时间：
2014-02
期刊：
影响因子：
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通讯作者：
Y. Duan;Jian-min Zhang;K. Xu
中科院分区：
文献类型：
--
作者：
Y. Duan;Jian-min Zhang;K. Xu
利用基于密度泛函理论的投影增强波方法研究了手性（n,m）（3≤n≤6,n/2≤m≤n）单壁铜纳米管（CuNTs）的结构、能量和电子性质。（4,3） cts是能量稳定的，应该在独立和尖端悬置条件下实验观察，而（5,5）和（6,4）cts应该分别在独立和尖端悬置条件下观察。纳米管中电导通道的数量并不总是与组成纳米管的原子链的数量相对应。电荷密度曲线表明，与Cu块体相比，cts中的原子间相互作用增强。电流输运态表现出不同的周期和手性，这两种输运态的综合作用导致手性电流在纳米管上的作用减弱。
The structural, energetic and electronic properties of chiral (n,m) (3⩽n⩽6,n/2⩽m⩽n) single-wall copper nanotubes (CuNTs) have been investigated by using projector-augmented wave method based on density-functional theory. The (4, 3) CuNT is energetically stable and should be observed experimentally in both free-standing and tip-suspended conditions, whereas the (5, 5) and (6, 4) CuNTs should be observed in free-standing and tip-suspended conditions, respectively. The number of conductance channels in the CuNTs does not always correspond to the number of atomic strands comprising the nanotube. Charge density contours show that there is an enhanced interatomic interaction in CuNTs compared with Cu bulk. Current transporting states display different periods and chirality, the combined effects of which lead to weaker chiral currents on CuNTs.