Chemical Bonding in Metallic Rutile-type Oxides TO2 (T = Ru, Rh, Pd, Pt)
Chemical Bonding in Metallic Rutile-type Oxides TO2 (T = Ru, Rh, Pd, Pt)
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金属金红石型氧化物 TO2 中的化学键（T = Ru、Rh、Pd、Pt）
DOI：
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发表时间：
2007
期刊：
影响因子：
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通讯作者：
R. Pöttgen
中科院分区：
文献类型：
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作者：
G. Demazeau;S. Matar;R. Pöttgen
摘要综述了4d和5d过渡元素金红石型氧化物的合成路线。电子结构的趋势已经建立通过分析的框架内的密度泛函理论提出的能带结构，态密度和化学键的性质。金属-氧键被发现在价带中的系统的键合中起主要作用。在4d → 5d（RuO_2，RhO_2，PdO_2和PtO_2）系列中，能带结构的晶场分析表明，eg向t2 g流形方向降低，总体态密度变宽。在费米能级附近的反键金属-氧字符的作用进行了研究的上下文中的不稳定性对可能的磁极化，特别是RuO 2。
Abstract Synthesis routes to rutile-type oxides with 4d and 5d transition elements are summarized. Trends in electronic structure have been established through an analysis in the framework of density functional theory presenting the band structure, the density of states and the properties of chemical bonding. The metal-oxygen bond is found to play the major role in bonding of the system in the valence band. Throughout the series 4d → 5d (RuO2, RhO2, PdO2 and PtO2) the crystal field analysis of the band structure shows a lowering of eg towards t2g manifolds and a broadening of the overall density of states. In the vicinity of the Fermi level the role of the antibonding metal-oxygen character is investigated in the context of instability towards possible magnetic polarization, especially for RuO2.