摘要
运用紧束缚近似分子动力学模型,模拟研究了各种单壁碳纳米管(SWCNTs)在300~4000K范围内的热稳定性。结果表明:手性碳管的热稳定性明显优于其它类型的碳管,半径相近的单臂管比锯齿管更稳定。在深入分析碳纳米管内碳键结构的基础上,进一步探讨了各种碳管的碳键从sp^2sp^3转变的情况,利用键重构对碳管的热稳定性给出了理论解释;通过平均能量和温度的关系曲线分析,研究碳管热稳定性的变化。
By using tight-binding approximation, all kinds of single-walled carbon nanotubes are simulatedly heated from 300 to 4 000 K, and their stability is studied. The theoretical results show that chiral nanotubes are stabler than the others,and armchair tubes precede the zigzags when their radii are nearly equal. The behavior of these heated carbon nanotubes can be explained with the carbon atomy bond structure. The curves of energy to temperature for the nanotubes are given for showing the changes of their thermal stability.
出处
《徐州师范大学学报(自然科学版)》
CAS
2006年第1期56-59,共4页
Journal of Xuzhou Normal University(Natural Science Edition)
基金
江苏省高校自然科学研究计划项目(05KJD140221)
关键词
紧束缚近似
碳纳米管
热稳定性
tight-binding approximation
carbon nanotube
thermal stability