标题：Theoretical prediction for the (AlN)12fullerene-like cage-based nanomaterials
作者：Li, Jiling ;Xia, Yueyuan ;Zhao, Mingwen ;Liu, Xiangdong ;Song, Chen ;Li, Lijuan ;Li, Feng ;Huang, Boda
作者机构：[Li, Jiling ;Xia, Yueyuan ;Zhao, Mingwen ;Liu, Xiangdong ;Song, Chen ;Li, Lijuan ] School of Physics and Microelectronics, Shandong University, Jinan, 更多
来源：Journal of Physics Condensed Matter
摘要：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)12dimers and aluminum nitride (AlN)12-based nanowires polymerized from the (AlN)12cage 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. © 2007 IOP Publishing Ltd.