Thermal-stability and tensile properties of two single-walled Si–H nanotubes

Abstract

The Molecular dynamics (MD) method was used to predict the thermal-stability and tensile properties of two single-walled Si nanotubes that are hydrogenated outside and both inside and outside respectively, i.e. the Si_o–H and Si_io–H nanotubes. Further, the axial-tensile properties of the two Si–H nanotubes were discussed by comparison with one (14,14) carbon nanotube. The obtained results show that: (1) the two Si–H nanotubes both have the Si skeletons with the structure similar to the {110} planes of single-crystal silicon, and they can stably exist only at the temperature lower than 200 and 125 K respectively and (2) the Si_o–H and Si_io–H nanotubes, respectively, have the tensile strength of 4.0 and 1.2 GPa as well as the fracture strain of 0.35 and 0.32; both their tensile strength and fracture strain are much lower than the corresponding ones of the (14,14) carbon-tube.

Keywords:

• Si–H nanotubes
• Thermal-stability
• Tensile properties
• Molecular dynamics

Acknowledgements

This research is supported by NUAA found (Y05-0103).