外加电场下碳纳米管的稳定性分析

STABILITY OF CARBON NANOTUBES UNDER EXTERNAL ELECTRIC FIELDS: MOLECULAR DYNAMICS SIMULATION

基于Tersoff势,采用分子动力学方法研究了外加电场下碳纳米管的稳定性,并对不同半径及手性的碳纳米管进行了对比分析。结果表明:随着直径的增加,当作用于碳纳米管上的电场力表现为拉伸作用时,碳纳米管拉伸断裂的临界电场强度也随之增大,而当作用于碳纳米管上的电场力表现为压缩作用时,屈曲临界电场强度随着直径的增加而不断减小,但两种情况在直径2.0 nm以后都达到一个稳定的值。

The molecular dynamics method with the Tersoff potential was used to study the stability of carbon nanotubes with different radius and chirality under an external electric filed. The simulated results show that, as the diameter of the single walled carbon nanotube increases, a stronger applied electric field is required for tensile failure but a weaker applied electric field is required for compression buckling. Both of them approach to constants when the tube diameter is over 2.0 nm.