作为单壁碳纳米管中充电注入功能的维度变化
Guangyu Sun1, Jenö Kürti, Miklos Kertesz
1Department of Chemistry, Georgetown University, Washington, DC 20057 USA.
Journal of the American Chemical Society
|December 12, 2002
概括
我们预测碳纳米管的长度和直径如何随着注入电荷而变化,这对于机电执行器至关重要. 结果显示不对称的应变电荷关系取决于纳米管类型和直径.
科学领域:
- 材料科学 材料科学 材料科学
- 纳米技术 纳米技术
- 计算物理 计算物理
背景情况:
- 碳纳米管 (CNT) 对于机电驱动器至关重要,原因是电荷诱导的维度变化.
- 了解应变电荷关系是设计基于CNT的先进设备的关键.
研究的目的:
- 在充电注入时预测扶手椅和曲式CNT的维度变化 (长度和直径).
- 研究纳米管直径和类型对应变电荷关系的影响.
主要方法:
- 使用密度函数理论 (DFT) 与周期边界条件.
- 采用一个统一的背景电荷 (凝) 接近模型计数器.
- 验证方法与实验数据对间隔石墨的验证方法.
主要成果:
- 预测 CNTs 和石墨的不对称应变电荷关系.
- 证明离子-石墨杂交对于预测应变是可以忽略不计的.
- 观察到,应变电荷依赖性接近较大/金属CNT的石墨行为,但对小直径高度依赖类型.
结论:
- 凝的近似准确地预测了CNT的应变电荷行为.
- 纳米管的直径和类型显著影响应变反应,特别是对于直径较小的纳米管,由于电子结构和pi-sigma混合.
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