Abstract
We investigated the energetic and electronic properties of zig-zag titanium diboride (TiB2) nanotubes through ab initio density functional theory. It is determined that an isolated (6,0) bilayered TiB2 nanotube has a semiconductor character, with an energy gap of 1.32eV. The strain energy to form the (6,0) TiB2 nanotube is calculated to be 0.26eV per unit formula. The electronic density of states of a three-layer tube ((6,0) TiB2+(12,0) B tube) shows a metallic behavior for this system, which is consistent with previous calculations on similar hypothetical nanotubes.
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