Molecular dynamics simulation of mechanical properties of carbon nanotubes and their contact interaction with substrate

摘要

Molecular dynamics simulation of individual carbon nanotube mechanical properties and these of ordered carbon nanotube arrays as well as contact interaction with diamond surface is presented. Carbon nanotube with closed end was shown to possess large elastic deformation during indenting smooth surface or moving across roughened one. Spontaneous penetration of nanotube into triangular groove on the diamond surface is also demonstrated. This effect can be used for self-assembling of nanoelectronics structures.