论文标题
三个位点过渡金属簇：从局部电子到分子轨道
Three-site transition-metal clusters: going from localized electrons to molecular orbitals
论文作者
论文摘要
最近合成的一系列同建化合物Ba $ _4 $ _4 $ _3 $ _3 $ o $ $ _ {12} $（TM = Mn，RH和IR），具有过渡金属三聚体，以表面分布的几何形式可以检查与分子轨道（MO）$ 3D $ 5D $ 5D $ 5D $ 5D $ 5D $ 5D $ 5D $ 5D $ 5D的趋势。我们的$ ab $ $ $ $ initio $电子和磁性特性的计算描述了实验发现，并证明了从MN的局部电子图片逐渐过渡到RH的MO图片，尤其是IR。我们还表明，经常使用的标准，根据该标准，化合物中的金属金属距离比各自的金属总是给出的MO，在某些情况下可能会分解。
A recently synthesised series of isostructural compounds Ba$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation going from $3d$ to $5d$ transition metal ions. Our $ab$ $initio$ calculations of electronic and magnetic properties describe the experimental findings and demonstrate gradual transition from the picture of localized electrons for Mn to the MO picture for Rh and especially for Ir. We also show that the often used criterion, according to which the metal-metal distance in a compound shorter than in a respective metal always gives MO, may break down in some cases.
