高等学校化学学报2012，Vol.33Issue(3)：569-574,6.DOI:10.3969/j.issn.0251-0790.2012.03.026
Ag在MgF2(010)表面吸附的密度泛函理论研究
Density Functional Theory Study on Ag Adsorption on MgF2 (010) Surface
摘要
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.关键词
表面吸附/密度泛函理论/电子结构/光学性质Key words
Surface adsorption/Density functional theory (DFT) /Electronic structure/Optical property分类
化学化工引用本文复制引用
王丽平,韩培德,郝玉英,张竹霞,许并社..Ag在MgF2(010)表面吸附的密度泛函理论研究[J].高等学校化学学报,2012,33(3):569-574,6.基金项目
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. （批准号:50874079,60976018,51002102）
