-键破坏了N-Doped石墨烯的稳定性
Vitaly V Chaban1,2, Oleg V Prezhdo2
1Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo , 12231-280, São José dos Campos, SP, Brazil.
Journal of the American Chemical Society
|August 28, 2015
概括
石墨烯
科学领域:
- 材料科学
- 纳米技术
- 计算化学
背景情况:
- 碳和的二维合金对纳米机械和光电子设备具有前景.
- 这些基于石墨烯的结构的稳定性高度依赖于组成和原子排列.
- 对于材料设计来说,了解结合限值至关重要.
研究的目的:
- 在结构降解之前确定石墨烯的最大合量.
- 研究结对石墨烯稳定性的影响.
- 分析用添加的石墨烯中的电子密度分布.
主要方法:
- 混合密度函数理论 (DFT) 的计算.
- 反应分子动力学 (MD) 模拟.
- 在高温 (1000 K) 时分析结构稳定性.
主要成果:
- 碳比为56:29的石墨烯结构和更高的碳含量在1000K保持稳定.
- - (N-N) 键的存在大大损害了结构完整性.
- 电子密度分布与石墨烯格子内的原子的特定排列有很强的相关性.
结论:
- 对于稳定的石墨烯结构,特定的兴奋剂水平 (高达C/N=56:29) 是可行的.
- 避免N-N键对于保持N-doped石墨烯的机械和电子性能至关重要.
- 这些发现为合成具有可调节性质的高胺石墨烯提供了理论指导.
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