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 structures and electronic properties of XMgn (X=B, Al, n=1—12) clusters

Tian Fu-Yang Wang Yuan-Xu Jing Qun Tian Kai Luo You-Hua

Density functional theory study of structures and electronic properties of XMgn (X=B, Al, n=1—12) clusters

Tian Fu-Yang, Wang Yuan-Xu, Jing Qun, Tian Kai, Luo You-Hua
PDF
Get Citation
Metrics
  • Abstract views:  3506
  • PDF Downloads:  1185
  • Cited By: 0
Publishing process
  • Received Date:  20 June 2007
  • Accepted Date:  30 July 2007
  • Published Online:  20 March 2008

Density functional theory study of structures and electronic properties of XMgn (X=B, Al, n=1—12) clusters

  • 1. (1)河南大学计算材料科学研究所,河南大学物理与电子学院,开封 475004; (2)河南大学计算材料科学研究所,河南大学物理与电子学院,开封 475004;华东理工大学理学院,上海 200237

Abstract: Geometry optimization and electronic properties of BMgn, AlMgn(n=1—12) clusters have been studied based on density functional theory (DFT). With the increase of the number of Mg atoms, the boron atom gradually comes into the interior of the Mgn cluster. However, the growth patterns of AlMgn clusters are similar to that of magnesium clusters. Doping of a B or Al atom makes the average binding energy higher and the stability enhanced. The atomic configuration plays a dominant role in the stability of B, Al atom doped magnesium clusters. The induction of B, Al atoms makes the NBO charge population of host magnesium clusters obviously altered. The peak of the average NBO charges population of 3p orbital of Mg atoms in AlMgn clusters is in agreement with the stability of AlMgn (n=1—12) clusters.

Catalog

    /

    返回文章
    返回