Density functional theory calculations are performed to study the healing mechanism of single-vacancy defects in zigzag (n,0) CNTs by NO molecule (n=6,8,10). The results indicate that the healing process proceeds through a two-step mechanism. First, NO molecule adsorbs over the defective site. Then, the extra oxygen atom (O_ads) is eliminated by three different ways: (i) NO + O_ads → NO₂, (ii) CO + O_ads → CO₂, or (iii) SO₂ + O_ads → SO₃. The dependency of the healing process on the tube diameter is studied in detail. The results of this work suggest a novel approach to achieve N-doped CNTs.

中文翻译：

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N掺杂碳纳米管的无催化剂实现：NO分子对单空位缺陷的修复

进行密度泛函理论计算，以研究NO分子（n = 6,8,10）曲折（n，0）CNT中单空位缺陷的修复机理。结果表明，愈合过程通过两步机制进行。首先，没有分子吸附在缺陷部位上。然后，通过三种不同的方式消除多余的氧原子（O _ads）：（i）NO + O _ads →NO ₂；（ii）CO + O _ads →CO ₂；或（iii）SO ₂ + O _ads →SO ₃。详细研究了愈合过程对管径的依赖性。这项工作的结果提出了一种新颖的方法来实现N掺杂的CNT。