念保峰,敬熠平,王欣,唐电

• 1:福州大学材料科学与工程学院
• 2:福州大学材料研究所

摘要(Abstract)：

采用基于密度泛函理论的第一性原理方法对IrO_2(110)表面几何和电子结构进行了计算。结果表明,弛豫后,表层的五配位Ir原子和二配位的氧原子(桥氧)相对于理想表面向体相方向移动,而六配位的Ir原子和三配位的O原子向真空方向弛豫。表面原子弛豫不仅导致表层结构的变化,而且使表层的电子结构发生变化。从表面态密度分布可知,对表面电子结构造成主要影响的是最外三层原子。同时,由构型的(010)平面的电荷密度分布可知相邻层间存在着强烈的Ir-O共价键作用;由于电荷在真空层的消耗和在第一、二原子层间的积累,导致最外原子层间距的减小,相应的Ir-O化学键得到增强。计算得到该IrO_2(110)面的表面能大小为1.434 J·m~(-2)。

关键词(KeyWords)： 密度泛函理论;IrO2(110)表面;表面弛豫;电荷分布

Abstract:

Keywords:

基金项目(Foundation): 福建省自然科学基金(2013J01175);; 国家自然科学基金(11374053)

作者(Author): 念保峰,敬熠平,王欣,唐电

DOI: 10.13289/j.issn.1009-6264.2016.10.004

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