Structural Properties of Silicon Nanorods Under Strain: Molecular Dynamics Simulations

Structural properties of silicon nanorods generated from low-index plane surfaces (100), (110), and (111) with different cross-sections have been investigated by performing classical molecular dynamics simulations. An atomistic potential function consisting of a combination of two- and three-body interactions has been used to represent the interactions among the atoms. Strain has been applied to the generated Si nanorods along the uniaxial rod direction at two different temperatures; 1 K and 300 K. Si nanorods has become nanotube-like structures with a triangular net after relaxation. It has been found that after strain application, Si nanorods have undergone a structural change from 3D to 2D, and further strain application has led to changes from 2D to 1D without fragmentation. Si(111) nanorod has reached to an equilibrium and set itself into an ordered structure (tubular form) more easily than the other models, Si(100) and Si(110), do. The silicon nanorod generated from Si(111) surface is more flexible than the other models.