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

We have performed ab initio calculations on the stability and structural 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 aluminum nitride (AlN)12-based nanowires polymerized from the (AlN)12 cage are more stable than (AlN)12. The optimized configurations of the nanowires are especially regular and exhibit an interesting dumbbell-shaped chain structure. We also calculated the electronic 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 for nanotechnology.