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- Clayborne, P. A., et al.
(författare)
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Evidence of superatom electronic shells in ligand-stabilized aluminum clusters
- 2011
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 1089-7690 .- 0021-9606. ; 135:9
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Tidskriftsartikel (refereegranskat)abstract
- Ligand-stabilized aluminum clusters are investigated by density functional theory calculations. Analysis of Kohn-Sham molecular orbitals and projected density of states uncovers an electronic shell structure that adheres to the superatom complex model for ligand-stabilized aluminum clusters. In this current study, we explain how the superatom complex electron-counting rule is influenced by the electron-withdrawing ligand and a dopant atom in the metallic core. The results may guide the prediction of new stable ligand-stabilized (superatom) complexes, regardless of core and electronwithdrawing ligand composition.
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| 2. |
- Clayborne, P. A., et al.
(författare)
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The Al50Cp*(12) Cluster - A 138-Electron Closed Shell (L=6) Superatom
- 2011
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Ingår i: European Journal of Inorganic Chemistry. - : Wiley. - 1434-1948 .- 1099-0682. ; :17, s. 2649-2652
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Tidskriftsartikel (refereegranskat)abstract
- Metal clusters stabilized by a surface ligand shell represent an interesting intermediate state of matter between molecular metal-ligand complexes and bulk metal. Such "metalloid" clusters are characterized by the balance between metal-metal bonds in the core and metal-ligand bonds at the exterior of the cluster. In previous studies, the electronic stability for the Al50Cp*(12) cluster was not fully understood. We show here that the known cluster Al50Cp*(12) can be considered as an analogue to a giant atom ("superatom") with 138 sp electrons organized in concentric angular momentum shells up to L = 6 symmetry.
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