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Cl与H2O在Fe（100）表面共吸附的稳定结构与电子特性
  • ISSN号：0023-074X
  • 期刊名称：《科学通报》
  • 时间：0
  • 分类：O481[理学—固体物理;理学—物理] O562.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]清华大学摩擦学国家重点实验室,北京100084
  • 相关基金：国家自然科学基金（批准号：50675112,50721004）和教育部博士点基金（编号：20070003103）资助项目;致谢 感谢清华大学材料系为本文提供服务器进行第一性原理计算.
作者： 赵巍[1], 汪家道[1], 刘峰斌[1], 陈大融[1]
关键词： 密度泛函理论, Fe(100)晶面, H2O, CL, 分子吸附
中文摘要：

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.

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期刊信息
  • 《科学通报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国科学院
  • 主编：周光召
  • 地址：北京东黄城根北街16号
  • 邮编：100717
  • 邮箱：csb@scichina.org
  • 电话：010-64036120 64012686
  • 国际标准刊号：ISSN：0023-074X
  • 国内统一刊号：ISSN：11-1784/N
  • 邮发代号:80-213
  • 获奖情况:
  • 首届国家期刊奖,中国期刊方阵“双高”期刊,第三届中国出版政府奖
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  • 美国化学文摘（网络版）,美国数学评论（网络版）,美国工程索引,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,中国北大核心期刊（2000版）
  • 被引量:81792