Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations.
Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations.
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DOI：
10.1063/1.3226572
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发表时间：
2009-09
期刊：
影响因子：
--
通讯作者：
Shaobin Tang;Z. Cao
中科院分区：
文献类型：
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作者：
Shaobin Tang;Z. Cao
利用密度泛函理论研究了NO(x) （x=1,2,3）与缺陷半导体（10,0）碳纳米管的相互作用。在计算的基础上确定了NO(x)吸附纳米管的优化几何形状、结合能和电子结构。研究了缺陷密度和电场对结合能和电荷转移的影响。与完美纳米管的情况形成鲜明对比的是，NO(x)在（10,0）管缺陷部位的吸附一般是化学吸附，在化学吸附一个NO(2)或一个NO(3)后，具有各种缺陷的碳纳米管表现为导体，而第二个NO(2)或第二个NO(3)的连续吸附使这些管再次成为半导体。计算表明，NO(2)在拓扑缺陷处的吸附是一个无障碍过程，而NO(3)的吸附由于NO(3)部分的pis电子构型的转变而经历了一个障碍。
The interactions of NO(x) (x=1,2,3) with the defective semiconducting (10,0) carbon nanotubes were studied by the density functional theory. Optimized geometries, binding energies, and electronic structures of the NO(x)-adsorbed nanotubes were determined on the basis of calculations. Effects of the defect density and the electric field on the binding energy and charge transfer have been investigated. In sharp contrast with the case of perfect nanotube, the adsorption of NO(x) at the defect site of (10,0) tube is generally chemical, and after the chemisorption of one NO(2) or one NO(3) the carbon nanotubes with various defects behave as conductors, while the consecutive adsorption of the second NO(2) or the second NO(3) makes these tubes become semiconductors again. Calculations show that the NO(2) adsorption at a topological defect is a barrier-free process, while the NO(3) adsorption experiences a barrier due to transition of the pis electronic configuration of the NO(3) moiety.