Electronic structure of gold, aluminum, and gallium superatom complexes

O. Lopez-Acevedo*, P. Andre Clayborne, H. Hakkinen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

Using ab initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al(50)(C(5)(CH(3))(5))(12), Ga(23)(N(Si(CH3)(3))(2))(11), and Au(102)(SC(7)O(2)H(5))(44) ligand-protected clusters. Each of the ligand-protected clusters in this study shows a similar stable character which can be described via an electronic shell model. We show here that the same type of analysis leads consistently to derivation of a superatomic electronic counting rule, independently of the metal and ligand compositions. One can define the cluster core as the set of atoms where delocalized single-angular-momentum-character orbitals have high weights using a combination of Bader analysis and evaluation of Khon-Sham orbitals. Subsequently, one can derive the nature of the ligand-core interaction. These results yield further insight into the superatom analogy for the class of ligand-protected metal clusters.

Original languageEnglish
Article number035434
Number of pages6
JournalPhysical Review B
Volume84
Issue number3
DOIs
Publication statusPublished - 25 Jul 2011
MoE publication typeA1 Journal article-refereed

Keywords

  • CLUSTER COMPOUNDS
  • CRYSTAL-STRUCTURE
  • PROTECTED AU-25
  • SHELL STRUCTURE
  • METAL-CLUSTERS
  • NANOPARTICLES
  • VIEW
  • EYES
  • AL

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