Steered molecular dynamics simulation of peeling a carbon nanotube on silicon substrate

DF Peng and WG Jiang and C Peng, ACTA PHYSICA SINICA, 61, 146102 (2012).

DOI: 10.7498/aps.61.146102

Steered molecular dynamics (SMD) simulations are performed to study the peeling of a single wall carbon nanotube (8, 8) from a silicon surface at room temperature. There is a regular relationship between the average force probed by the ideal spring and the peeling distance when the carbon nanotube (CNT) is peeled from the silicon substrate. A large positive and a large negative peak value can be found in the peeling process. The average force for varying peeling velocities is investigated and their peak values are fitted to a function of the peeling velocity. The SMD simulation results show that there is a linear relationship between the peak value and the peeling velocity, which is consistent well with some biophysics peeling experiments. Compared with macromolecules, the CNT has a strong adhesion to the silicon surface. The influences of both radius and length as well as the defects of the CNT on the peeling process are also examined. The numerical results indicate that the peak value of the peeling force is independent of the length of the CNT but increases linearly with the radius of the CNT increasing. The peak value of the peeling force is almost independent of the 5-7-7-5 defect in the CNT but critically weakened by the radius defect of the CNT. The suggested method provides a theoretical prediction for the future experiment at atomic scale, which is helpful for the potential application of the CNT in the silicon-based microelectronics industry.

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