Structure and stability of deformed partially hydrogenated

In this paper, we study the effect of the axial deformation of carbon nanotubes in the zigzag and armchair directions on the stability of the interface between hydrogenated and non-hydrogenated regions. We analyze the specific energy of this interface as a function of the axial strain. We found that the clear interface can be obtained at a wider temperature range due to tube stretching. The energy barriers characterizing the process of hydrogen migration from the hydrogenated region of the nanotube to the pristine tube are calculated. It is concluded that the tube deformation significantly affects the stability of the system. For some tubes applied strain can qualitatively change the regularity of hydrogenation, changing the sign of the interface energy.

Automated summary

This paper investigates the impact of axial deformation of carbon nanotubes in zigzag and armchair directions on the stability of the interface between hydrogenated and non-hydrogenated regions. It is found that tube stretching can lead to a wider temperature range for obtaining a clear interface. The study also shows that tube deformation significantly affects the stability of the system, and can qualitatively change the regularity of hydrogenation for some strained tubes.