Doped golden fullerene cages

Francesca Baletto*, Riccardo Ferrando

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)
122 Downloads (Pure)

Abstract

A first-principles investigation of the effect of the doping of golden cages of 32 atoms is proposed. It is shown that Ag and Cu doping affects the geometrical stability of the icosahedral fullerene Au-32 cage, where Ag-doping leads to a new, low symmetric, and prolate motif while Cu-doping leads to a lump, incomplete decahedral shape. Most significantly, the HOMO-LUMO gap depends strongly on the cluster geometry while its dependence on the cluster chemical composition seems to be weaker.

Original languageEnglish
Pages (from-to)28256-28261
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number42
Early online date15 Apr 2015
DOIs
Publication statusE-pub ahead of print - 15 Apr 2015

Keywords

  • SPHERICAL AROMATICITY
  • ELECTRONIC-PROPERTIES
  • STRUCTURAL EVOLUTION
  • GLOBAL OPTIMIZATION
  • CLUSTERS
  • NANOALLOYS
  • STABILITY
  • NANOCLUSTERS
  • AU-32
  • TRANSITION

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