Equilibrium geometric structure and electronic properties of Cl and H_2O co-adsorption on Fe(100) surface  

作　　者：ZHAO Wei WANG JiaDao LIU FengBin CHEN DaRong 

机构地区：[1]State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, China

出　　处：《Chinese Science Bulletin》2009年第8期1295-1301,共7页

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos.50675112,50721004);Research Fund for the Doctoral Program of Higher Education (Grant No.20070003103)

摘　　要：Based on the first principles density functional theory,the equilibrium geometric structure and surface electronic properties of Cl and H2O co-adsorption on the Fe(100) surface are investigated.The results indicate that the optimal adsorption site for Cl and H2O co-adsorption on the Fe(100) surface is the location of Cl at the bridge site and H2O at the top site.Compared with the Fe(100)/H2O adsorption system,remarkable changes in geometric structure and electronic properties occur,owing to the presence of Cl in the Fe(100)/(H2O+Cl) adsorption system.The analysis of equilibrium geometric structure and surface electronic properties shows that the presence of Cl in the Fe(100)/(H2O+Cl) adsorption system unstablizes the Fe surface,making it easy to lose electrons.Based on the first principles density functional theory, the equilibrium geometric structure and surface electronic properties of Cl and H2O co-adsorption on the Fe （100） surface are investigated. The results indicate that the optimal adsorption site for CI and H2O co-adsorption on the Fe （100） surface is the location of CI at the bridge site and H2O at the top site. Compared with the Fe （100）/H2O adsorption system, remarkable changes in geometric structure and electronic properties occur, owing to the presence of CI in the Fe （100）/（H2O＋Cl） adsorption system. The analysis of equilibrium geometric structure and surface electronic properties shows that the presence of CI in the Fe （100）/（H2O＋Cl） adsorption system unstablizes the Fe surface, making it easy to lose electrons.

关 键 词：平衡几何结构 电子性质 吸附位 表面 FE CI 密度泛函理论 吸附系统 

分 类 号：O561.3[理学—原子与分子物理] TB383[理学—物理]