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

First principles study of neutral and charged small tungsten clusters

Xu Yong Wang Xian-Long Zeng Zhi

First principles study of neutral and charged small tungsten clusters

Xu Yong, Wang Xian-Long, Zeng Zhi
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

Metrics
  • Abstract views:  2888
  • PDF Downloads:  777
  • Cited By: 0
Publishing process
  • Received Date:  25 December 2008
  • Accepted Date:  15 January 2009
  • Published Online:  21 December 2009

First principles study of neutral and charged small tungsten clusters

  • 1. 中国科学院固体物理研究所材料物理重点实验室,合肥 230031

Abstract: Geometries of anionic, neutral and cationic small tungsten clusters Wn (n=3—6) are studied by the first principles method based on the density functional theory. For each of clusters studied, a number of low-lying states with specific geometries are found and some possible candidates for the global minimum are determined. It is found that all global minimum candidates have relatively low spins: singlet or triplet for the neutral clusters, and doublet or quartet for the ionic clusters. When n>3, the clusters undergo a transition from two-dimensional structure to three-dimensional structure, which is not the same as sliver clusters. In order to determine the most promising global minimum candidates for anionic clusters, the photoelectron spectra are simulated and the vertical detachment energy is calculated. All results obtained are in good agreement with available experimental data.

Catalog

    /

    返回文章
    返回