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Cl与H_2O在Fe(100)表面共吸附的稳定结构与电子特性 被引量：6

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摘要 采用基于密度泛函理论的第一性原理研究了Cl与H2O共同吸附于Fe(100)晶面上的稳定几何结构与电子特性,得出了Cl与H2O在Fe(100)晶面上的最稳定吸附位置、相应的能量关系及表面电子结构特性.研究结果表明,Cl与H2O在Fe(100)晶面上的最稳定吸附位置为Cl在桥位,H2O在顶位;Cl的存在使Fe(100)/(H2O+Cl)共吸附体系能量升高,表面功函数减小,H2O与Fe(100)表面夹角增大,基底表层Fe原子有明显的弛豫与再构现象发生,O2p轨道在5eV附近有明显肩峰,Fe3d轨道在费米能级附近电子态密度显著改变.研究从几何结构和表面电子特性两方面说明了有Cl存在时表层Fe原子更趋于不稳定而易于失去电子.
作者 赵巍 汪家道 刘峰斌 陈大融
机构地区 清华大学摩擦学国家重点实验室
出处 《科学通报》 EI CAS CSCD 北大核心 2009年第6期740-746,共7页 Chinese Science Bulletin
基金 国家自然科学基金(批准号:50675112 50721004) 教育部博士点基金(编号:20070003103)资助项目
关键词 密度泛函理论 Fe(100)晶面 H2O CL 分子吸附
分类号 O647.31 [理学—物理化学]
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参考文献40

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科学通报
2009年 第6期

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