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

Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni)

Tang Chun-Mei Guo Wei Zhu Wei-Hua Liu Ming-Yi Zhang Ai-Mei Gong Jiang-Feng Wang Hui

Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni)

Tang Chun-Mei, Guo Wei, Zhu Wei-Hua, Liu Ming-Yi, Zhang Ai-Mei, Gong Jiang-Feng, Wang Hui
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

Metrics
  • Abstract views:  1762
  • PDF Downloads:  391
  • Cited By: 0
Publishing process
  • Received Date:  06 May 2011
  • Accepted Date:  18 May 2011
  • Published Online:  05 January 2012

Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni)

  • 1. Department of Applied Physics, Hohai University, Nanjing 210098, China
Fund Project:  Project supported by the National Natural Science Foundation of China(Grant Nos. 10947132, 11104062, 11004047), the China Postdoctoral Science Foundation(Grant No. 20100471307), the Jiangsu Postdostoral Science Foundation, China (Grant No. 1001001C), the Research Starting Foundation of Hohai University, China(Grant No. 2084/40801130), the Excellent Innovation Personal Support Plan of Hohai University, China, and the Fundamental Research Funds for the Central Universities, China(Grant Nos. 2010B29014, 2009B26314).

Abstract: The generalized gradient approximation (GGA) based on density functional theory(DFT) is used to analyze the structural and electronic properties of the unclassical endohedral fullerene M@C22(M=Sc, Ti, V, Cr, Mn, Fe, Co and Ni). It is found that the ground-state structure of the unclassical fullerene C22 is a spin singlet cage containing one four-membered ring and the doping of transition metal atom can obviously enhance the stability. It is discovered that the C-M bond have both the covalent and the ionic characteristics. The analyses of magnetism, energy levels, orbital wave functions and density of states show the hybridization between the 3d orbital ofM atom and the C atomic orbital in C22. In addition, Ti, Cr, Fe and Ni atoms become non-magnetic after they have been doped into the C22.

Reference (17)

Catalog

    /

    返回文章
    返回