Evidence of superatom electronic shells in ligand-stabilized aluminum clusters |
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Authors: | Clayborne P Andre Lopez-Acevedo Olga Whetten Robert L Grönbeck Henrik Häkkinen Hannu |
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Affiliation: | Department of Chemistry, Nanoscience Center, University of Jyva?skyla?, FI-40014 Jyva?skyla?, Finland. penee.a.clayborne@jyu.fi |
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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 electron-withdrawing ligand composition. |
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