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

Oxygen adsorption on Nb(110) surface by first-principles calculation

Fang Cai-Hong Shang Jia-Xiang Liu Zeng-Hui

Oxygen adsorption on Nb(110) surface by first-principles calculation

Fang Cai-Hong, Shang Jia-Xiang, Liu Zeng-Hui
PDF
Get Citation
Metrics
  • Abstract views:  1414
  • PDF Downloads:  636
  • Cited By: 0
Publishing process
  • Received Date:  22 April 2011
  • Accepted Date:  21 June 2011
  • Published Online:  15 April 2012

Oxygen adsorption on Nb(110) surface by first-principles calculation

  • 1. School of Materials Science and Engineering, Beihang University, Beijing 100191, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 51071011).

Abstract: The adsorption of atomic oxygen on the Nb (110) surface is systematically investigated through the first-principles method for oxygen coverage ranging from 0.25 to 1 monolayer (ML).It is found that the hollow site is the most energetically favorable for the whole coverage range considered and that the long-bridge site takes the second place.The work function increases almost linearly with the increase of oxygen coverage for the long-bridge site adsorption, whereas for the hollow site adsorption the work function decreases when the coverage is 0.25 ML or 0.5 ML and increases when the coverage is 0.75 ML or 1 ML.Using the planar averaged charge density and the dipole moment change we can explain the complicated change of work function induced by atomic oxygen adsorption.In addition, the interaction between O and Nb is analyzed by the surface atomic structure and electronic density of states.

Reference (38)

Catalog

    /

    返回文章
    返回