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 theory study of ConCm (n=15, m=1,2) clusters

Zhang Bei Bao An Chen Chu Zhang Jun

Density-functional theory study of ConCm (n=15, m=1,2) clusters

Zhang Bei, Bao An, Chen Chu, Zhang Jun
PDF
Get Citation
Metrics
  • Abstract views:  1648
  • PDF Downloads:  453
  • Cited By: 0
Publishing process
  • Received Date:  19 September 2011
  • Accepted Date:  06 November 2011
  • Published Online:  05 August 2012

Density-functional theory study of ConCm (n=15, m=1,2) clusters

  • 1. College of Science, Xi'an Jiaotong University, Xi'an 710049, China;
  • 2. Department of Physices, Xinjiang University, Urumchi 830046, China;
  • 3. College of Science, Neimenggu science and technology University, Baotou 014010, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 10864005), the Scientific Research Foundation of the Higher Education Institutions of Xinjiang Province, China (Grant No. 050161), and the Foundation of University and College 2008 China (Grant No. 07.02.0419).

Abstract: The geometrical and electronic structures of ConCm (n=15, m=1,2) clusters are investigated using spin-polarized DFT calculations. ConC (n=25) and ConC2 (n=14) clusters of their ground-state structures different. From n=3, two C atoms are located apart from each other, we think, it is an important reason for Co catalyze C in to single walled carbon nanotubes effectively. The total magnetic moment of ConC2 (n=25) are lower than those of ConC (n=25) clusters, and they both alternated with odd and even numbers. By comparing the fragmentation energies of neutral and charged ConC and ConC2 (n=15) clusters, we conclude that the single walled carbon nanotubes obtained in experiment is electropositive. This conclusion is in good agreement with that from expersimental model

Reference (24)

Catalog

    /

    返回文章
    返回