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首页> 外文期刊>Physical chemistry chemical physics: PCCP >On the involvement of d-electrons in superatomic shells: the group 3 and 4 transition metals
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On the involvement of d-electrons in superatomic shells: the group 3 and 4 transition metals

机译：D - 电子在超组壳中的参与：第3组和4转变金属

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摘要

The geometries and electronic structures of small M-7(C) (M = Sc, Y, La, Ti, Zr, Hf; C = 0, +/- 1, +/- 2) clusters have been calculated at a range of multiplicities at each cluster charge, using density functional theory methods. These clusters conform to the existing superatom model, with some contextual differences. There are a range of states which are populated by the outermost s and d-electrons of the constituent atoms, with an irregular Aufbau rule for the states formed from the atomic d-electrons. The states comprised of d-electrons present themselves as two states of P-symmetry and two states of F-symmetry, which are nearly degenerate, followed by states of D-symmetry, a shell ordering which arises due to the symmetry, and favourable overlap, of the contributing states. The effect of exact exchange in modulating the localisation of these states is also discussed. In addition, this study shows pseudo-superatomic states which arise due to the 5-fold symmetry of the clusters, materialising as either a ring or plane of electron density. In summary, these observations allow for an expansion of the role that early transition metals have within the existing superatom framework.
机译：小M-7（c）（m = sc，y，la，ti，zr，​​hf; c = 0，+/- 1，+/- 2）集群的几何和电子结构已经在一系列中计算了群集使用密度泛函理论方法，每个集群充电的多重性。这些群集符合现有的超大模型，具有一些上下文差异。存在由组成原子的最外层的S和D电子填充的各种状态，其具有由原子D-电子形成的状态的不规则Aufbau规则。由D-Electrons组成的州本身作为P对称的两个状态和F对称的两种状态，其几乎退化，其次是D-对称性的状态，其出现由于对称性而产生的壳排序，并且有利的重叠，贡献的国家。还讨论了确切交换在调制这些状态的定位时的效果。另外，该研究表明，由于簇的5倍，而是作为电子密度的环或平面而导致的伪超级态产生。总之，这些观察结果允许扩大早期过渡金属在现有的超级框架内的作用。

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