Evidence of superatom electronic shells in ligand-stabilized aluminum clusters

P. Andre Clayborne*, Olga Lopez-Acevedo, Robert L. Whetten, Henrik Gronbeck, Hannu Hakkinen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3632087]

Original languageEnglish
Article number094701
Number of pages5
JournalJournal of Chemical Physics
Volume135
Issue number9
DOIs
Publication statusPublished - 7 Sep 2011
MoE publication typeA1 Journal article-refereed

Keywords

  • THIOLATE-PROTECTED AU-25
  • BUILDING-BLOCKS
  • ATOMIC CLUSTERS
  • GOLD CLUSTERS
  • COMPOUND
  • CRYSTALS
  • PHYSICS
  • SOLIDS

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