Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Properties of 5d atoms doped boron nitride nanotubes:a first-principles calculation and molecular orbital analysis

Zhang Zhao-Fu Geng Zhao-Hui Wang Peng Hu Yao-Qiao Zheng Yu-Fei Zhou Tie-Ge

Properties of 5d atoms doped boron nitride nanotubes:a first-principles calculation and molecular orbital analysis

Zhang Zhao-Fu, Geng Zhao-Hui, Wang Peng, Hu Yao-Qiao, Zheng Yu-Fei, Zhou Tie-Ge
PDF
Get Citation
Metrics
  • Abstract views:  572
  • PDF Downloads:  1017
  • Cited By: 0
Publishing process
  • Received Date:  21 August 2013
  • Accepted Date:  18 September 2013
  • Published Online:  20 December 2013

Properties of 5d atoms doped boron nitride nanotubes:a first-principles calculation and molecular orbital analysis

  • 1. College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071, China
Fund Project:  Project supported by the Natural Science Foundation of Tianjin, China (Grant No. 13JCQNJC00500), the Key Program of Science and Technology of Tianjin, China (Grant No. 11ZCKFGX01300), and the Fundamental Scientific Research Foundation for the Central Universities of China (Grant No. 65012031).

Abstract: The geometry, electronic structure and magnetic property of boron nitride nanotube (BNNT), whose boron/nitride atoms are substituted by 5d atoms (B5d or N5d), are investigated by first-principles calculations based on density functional theory. The pure-BNNT and BNNT with boron vacancy (VB) or nitrogen vacancy (VN) are also investigated for comparison. Results show that the local symmetry of B5d system is similar to C3v, however the N5d system exhibits a large geometric deviation from C3v. The total magnetic moments of doped systems are different from each other, and B5d system present a strong regularity. The total density of states is presented, where impurity energy levels exist. The impurity energy levels and total magnetic moment can be explained by the molecular orbital theory under C3v symmetry.

Reference (37)

Catalog

    /

    返回文章
    返回