The electronic structure of a single-walled aluminosilicate nanotube

The geometric structure and electronic structure of an imogolite nanotube have been studied using density functional theory (DFT). The calculation results indicate that the deformation of the material leads to structural electric charges on the tube wall. This hydrous aluminosilicate single-walled nanotube is a wide gap semiconductor with a direct band gap, Eg∼3.67 eV at the Γ point, which may be promising for application in optoelectronic devices. In conjunction with the DFT calculations, molecular dynamics simulations based on empirical potentials are also performed to evaluate the mechanical properties of this material