在N-doped碳纳米管中的原子尺度变形
Chia-Liang Sun1, Houng-Wei Wang, Michitoshi Hayashi
1Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. atmyh@ntu.edu.tw
Journal of the American Chemical Society
|June 29, 2006
概括
兴奋剂在碳纳米管中引起了原子规模的结构变化. 根据位置,原子可以扩大管径或创建更粗的,相互连接的结构.
科学领域:
- 材料科学 材料科学 材料科学
- 纳米技术 纳米技术
- 计算化学的计算化学
背景情况:
- 碳纳米管 (CNT) 是具有可调节性质的多功能纳米材料.
- (N) 兴奋剂是一种修改CNT电子和结构特征的常见策略.
- 了解N-doping对原子结构的影响对于先进的应用至关重要.
研究的目的:
- 为了研究在碳纳米管中化剂诱导的原子尺度结构变形.
- 根据兴奋剂配置区分结构效应 (替代性与皮里丁类).
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 模拟的重点是N-doped碳纳米管集群.
主要成果:
- 替代性N-doping,与其多余的单一电子对,导致高负电荷的dopant.
- 均分布的替代N-dopants导致CNT直径在齐克扎克和扶手椅配置中均扩大.
- 以缩的N原子为特征的胺类N-doping,诱导石墨烯层的正曲率,导致管壁粗和相互连接的结构.
结论:
- 配剂的精确原子排列决定了碳纳米管中导致的结构变形.
- 替代性兴奋剂通常会扩大纳米管的直径.
- 皮里丁类兴奋剂可以引入显著的结构不规则,影响CNT形态和潜在的相互连接.
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