Theoretical prediction for the (AlN)12 fullerene-like cage-based nanomaterials

Abstract

We have performed ab initio calculations on the stability andstructural and electronic properties of the fullerene-like cage(AlN)n (n = 12) and the polymerized dimers and nanowires obtained from it. We found that the(AlN)12–(AlN)12 dimers and aluminumnitride (AlN)12-based nanowirespolymerized from the (AlN)12 cage are more stable than (AlN)12. The optimized configurations of the nanowires are especially regular andexhibit an interesting dumbbell-shaped chain structure. We also calculated theelectronic structures of all the constructed nanostructures. The two novel(AlN)12-based aluminum nitride nanowires have band gaps of 2.844 and 3.085 eV, respectively,implying that they are both wide-gap semiconductors and may be promising candidates fornanotechnology.