title: Evidence of superatom electronic shells in ligand-stabilized aluminum clusters.
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.
authors.affiliation: Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland. penee.a.clayborne@jyu.fi
authors.forename: P Andre
authors.initials: PA
authors.lastname: Clayborne
authors.forename: Olga
authors.initials: O
authors.lastname: Lopez-Acevedo
authors.forename: Robert L
authors.initials: RL
authors.lastname: Whetten
authors.forename: Henrik
authors.initials: H
authors.lastname: Grönbeck
authors.forename: Hannu
authors.initials: H
authors.lastname: Häkkinen