论文部分内容阅读
采用拉伸分子动力学方法研究了单壁碳纳米管(8,8)在室温下从硅基板上被剥离的过程.当碳纳米管(CNT)在硅基底上被剥离时,剥离距离和理想弹簧所测平均剥离力之间呈现一定规律的关系曲线,并出现了较大的正、负峰值.比较了不同剥离速度下的平均剥离力,并拟合了其峰值与速度的关系.拉伸分子动力学模拟结果显示,所需剥离力的最大值与速度之间呈现一定的线性关系,模拟结果同生物物理学上类似的剥离实验结果符合较好,但相比于高分子,CNT和硅(Si)组成的界面吸附性能更强.讨论了碳纳米管长度、半径及缺陷对剥离过程的影响,研究表明:所需最大的剥离力与CNT的长度无关,但随CNT半径的增加,需要的最大剥离力线性增加;5-7-7-5缺陷对剥离力最大值影响较小,而半径变化缺陷会削减最大剥离力.在原子尺度对未来的试验进行了理论预测,为碳纳米管在硅微电子工业中的应用提供了理论基础.
Stretched molecular dynamics method was used to study the process of single-walled carbon nanotubes (8,8) being stripped from the silicon substrate at room temperature. When carbon nanotubes (CNTs) were stripped on silicon substrate, the stripping distance and ideal The average peel force measured by the spring showed a regular curve with a large positive and negative peak.The average peel force at different peel velocities was compared and the relationship between the peak and the velocity was fitted. Molecular dynamics simulation results show that the maximum required peel force has a linear relationship with the velocity, and the simulation results are in good agreement with biophysical similar peel experiment results. However, compared with macromolecules, CNT and silicon (Si), the effect of the length, radius and defects of carbon nanotubes on the stripping process is discussed.The results show that the maximum required stripping force has nothing to do with the length of CNTs, but with the increase of CNT radius, The maximum peel force increases linearly, while the 5-7-7-5 defect has little effect on the maximum peel force, but the maximum peel force will be reduced by the defect of radius variation.The future experiments at the atomic scale are predicted theoretically, In the silicon microelectronics industry The application provides a theoretical basis.