高等学校化学学报 ›› 2012, Vol. 33 ›› Issue (03): 569.doi: 10.3969/j.issn.0251-0790.2012.03.026

• 物理化学 • 上一篇    下一篇

Ag在MgF2(010)表面吸附的密度泛函理论研究

王丽平1,2,3, 韩培德2, 郝玉英3, 张竹霞1, 许并社1   

  1. 1. 太原理工大学新材料界面科学与工程教育部重点实验室, 太原 030024;
    2. 太原理工大学材料科学与工程学院, 太原 030024;
    3. 太原理工大学物理与光电工程系, 太原 030024
  • 收稿日期:2011-06-30 出版日期:2012-03-10 发布日期:2012-03-10
  • 通讯作者: 许并社, 男, 博士, 教授, 博士生导师, 主要从事超导材料双晶面结构, 金属/陶瓷纳米微粒的接合-团聚现象与理论研究. E-mail:wangliping@tyut.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 50874079, 60976018, 51002102), 山西省自然科学基金(批准号: 2009021026)和山西省高等学校优秀青年学术带头人支持计划资助.

Density Functional Theory Study on Ag Adsorption on MgF2(010) Surface

WANG Li-Ping1,2,3, HAN Pei-De2, HAO Yu-Ying3, ZHANG Zhu-Xia1, XU Bing-She1   

  1. 1. Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, China;
    2. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
    3. Department of Physics and Optelectronics, Taiyuan University of Technology, Taiyuan 030024, China
  • Received:2011-06-30 Online:2012-03-10 Published:2012-03-10

摘要:

基于密度泛函理论(DFT)的第一性原理赝势法, 对MgF2(010)面及吸附Ag的构型进行了优化, 并计算了MgF2(010)面吸附Ag体系的吸附能、 电子结构和光学性能. 结果表明, MgF2(010)面能隙低于体相, 态密度分裂, 出现表面态. Ag在MgF2(010)面的吸附属于稳定的化学吸附, 最佳吸附位为最外层F的四重穴位. 吸附机理主要表现为Ag的4p轨道与第二层的Mg的2p和3s轨道之间发生相互作用, 有少量电荷从Ag向Mg迁移. 吸附Ag后, 可见光波段的光吸收增加, Ag吸附后将使体系在可见光波段出现吸收峰.

关键词: 表面吸附, 密度泛函理论, 电子结构, 光学性质

Abstract:

Geometric and electronic structures of MgF2(010) surface were calculated by the ultra-soft pseudo-potential plane wave method based on density functional theory(DFT). Furthermore, the adsorption of Ag on the surface was discussed. The results show that compared with MgF2 bulk, the band gap of MgF2(010) surface is narrowed by about 0.9 eV, the energy state is split and there appear surface states, which is due to the dangling bonds of atom F of the first layer. Also, it is found that the density of state(DOS) of the top layer F is higher than that of the bulk, which indicates that the surface is active and it is easy to interact with outside. Calculations of Ag adsorption on the MgF2(010) surface show that the 4-fold hollow is energetically favorable and the adsorption is chemical. The analysis on the adsorption mechanism reveals that the electronic transfer mainly occurs between 4p of Ag and 2p and 3s of Mg.The discussion about optical property shows that the absorption in the visual band has a significant increase, which will definitely influence the optical properties of Ag/MgF2 multilayer.

Key words: Surface adsorption, Density functional theory(DFT), Electronic structure, Optical property

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