Evidence of superatom electronic shells in ligand-stabilized aluminum clusters

P. Andre Clayborne, Olga Lopez-Acevedo, Robert L. Whetten, Henrik Grnbeck, Hannu Hkkinen

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

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.

Original languageEnglish (US)
Article number094701
JournalJournal of Chemical Physics
Volume135
Issue number9
DOIs
StatePublished - Sep 7 2011
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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