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
通讯作者:Li, J.
来源:Journal of Physics Condensed Matter
出版年:2007
卷:19
期:34
DOI:10.1088/0953-8984/19/34/346228
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.
收录类别:EI
资源类型:期刊论文
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