Ozonization at the vacancy defect site of the single-walled carbon nanotube

Liu LV; Tian WQ; Wang YA

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Ozonization at the vacancy defect site of the single-walled carbon nanotube

机译：单壁碳纳米管空位缺陷处的臭氧化

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The ozonization at the vacancy defect site of the single-walled carbon nanotube has been studied by static quantum mechanics and atom-centered density matrix propagation based ab initio molecular dynamics within a two-layered ONIOM approach. Among five different reaction pathways at the vacancy defect, the reaction involving the unsaturated active carbon atom is the most probable pathway, where ozone undergoes fast dissociation at the active carbon atom at 300 K. Complementary to the experiments, our work provides a microscopic understanding of the ozonization at the vacancy defect site of the single-walled carbon nanotube.

机译：已经通过静态量子力学和基于原子的密度矩阵传播在两层ONIOM方法内从头算分子动力学研究了单壁碳纳米管空位缺陷部位的臭氧化。在空位缺陷的五种不同反应途径中，涉及不饱和活性碳原子的反应是最可能的途径，其中臭氧在300 K时在活性碳原子处快速离解。作为实验的补充，我们的工作提供了对单壁碳纳米管空位缺陷位的臭氧化

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《The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical》 |2006年第26期|共8页
作者
Liu LV; Tian WQ; Wang YA;
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正文语种 eng
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关键词
INITIO MOLECULAR-DYNAMICS; AB-INITIO; DENSITY-MATRIX; GAUSSIAN-ORBITALS; OZONE ADSORPTION; ETHYLENE; OXYGEN; MECHANICS; FULLERENE; SIDEWALLS;

机译：初始分子动力学;AB INITIIO;密度矩阵;高斯轨道;臭氧吸附;乙烯;氧;力学;富勒烯;侧壁;

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1. Ozonization at the vacancy defect site of the single-walled carbon nanotube [J] . Liu LV, Tian WQ, Wang YA The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2006,第26期

机译：单壁碳纳米管空位缺陷处的臭氧化
2. Healing of a Vacancy Defect in a Single-Walled Carbon Nanotube by Carbon Monoxide Disproportionation [J] . Teeranan Nongnual, Jumras Limtrakul The journal of physical chemistry, C. Nanomaterials and interfaces . 2011,第11期

机译：一氧化碳歧化作用修复单壁碳纳米管中的空位缺陷
3. Healing of a Vacancy Defect in a Single-Walled Carbon Nanotube by Carbon Monoxide Disproportionation [J] . Teeranan Nongnual, Jumras Limtrakul The journal of physical chemistry, C. Nanomaterials and interfaces . 2011,第11期

机译：一氧化碳歧化作用修复单壁碳纳米管中的空位缺陷
4. Effect of vacancy defects on thermal conductivity of single-walled carbon nanotubes [C] . Tang Kai, Zhu Fulong, Chen Youkai, IEEE Electronics Packaging Technology Conference . 2013

机译：空位缺陷对单壁碳纳米管导热系数的影响
5. Structure-Processing-Property Interrelationships of Vapor Grown Carbon Nanofiber, Single-Walled Carbon Nanotube and Functionalized Single-Walled Carbon Nanotube - Polypropylene Nanocomposites. [D] . Radhakrishnan, Vinod Karumathil. 2010

机译：气相生长的碳纳米纤维，单壁碳纳米管和功能化单壁碳纳米管-聚丙烯纳米复合材料的结构-工艺-性能相互关系。
6. Single-Walled Carbon Nanotube Dominated Micron-Wide Stripe Patterned-Based Ferroelectric Field-Effect Transistors with HfO2 Defect Control Layer [O] . Qiuhong Tan, Qianjin Wang, Yingkai Liu, 2018

机译：具有HfO2缺陷控制层的单壁碳纳米管为主的微米级条纹图案化铁电场效应晶体管
7. Spectroscopic signatures of topological and diatom-vacancy defects in single-walled carbon nanotubes [O] . Saidi, Wissam A., Norman, Patrick 2014

机译：单壁碳纳米管中拓扑和硅藻空位缺陷的光谱特征

Ozonization at the vacancy defect site of the single-walled carbon nanotube

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