The Mechanical and Electronic Properties of Carbon-related Nanoscale Materials: Ab Initio Study

Abstract

The mechanical and electronic properties of the nanoscale materials are studied using ab initio molecular dynamics (TBMD) method. We investigate the strength and fracture behaviors of nanoscale materials like carbon nanotubes (CNT), graphens and nanowires in comparison with those of corresponding bulk materials. The elastic properties, yield strength and fracture behaviors of carbon-related nanomaterials are studied in detail, using the constraint MD method based on the lattice Green's function method. We will show that the strength properties of the nanoscale materials are quite different from those of the corresponding bulk materials. The electronic density of states and electronic transports of the nanomaterials, with and without the atomistic defects (nano cracks), are also discussed.