Using first-principles molecular dynamics simulations, displacement threshold energy and defect configurations were determined for SiC nanotubes. The simulation results revealed that a wide variety of defect structures (vacancies, Stone-Wales defects, antisite defects) were formed; with threshold energies ranging from 11 to 64eV. The threshold energy exhibited an anisotropic behaviour and a dramatic decrease with decreasing tube diameter. The electronic structure could be altered by the defects formed by irradiation; suggesting that electron irradiation might be used to tailor the electronic properties of SiC nanotubes.

Controlling Electronic Structures by Irradiation in Single-Walled SiC Nanotubes: a First-Principles Molecular Dynamics Study. Z.Wang, F.Gao, J.Li, X.Zu, W.J.Weber: Nanotechnology, 2009, 20[7], 075708