Structure and optical properties of core-shell bimetallic Agn Nin clusters: Comparison with pure silver and nickel clusters

M. Harb, F. Rabilloud*, D. Simon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

We present the structural, electronic, and optical properties of bimetallic Agn Nin (n≤7) clusters investigated in the framework of the density functional theory (DFT) (DFT and time-dependent DFT). The structure of Agn Nin clusters is found to be governed essentially by the formation of a Ni-core surrounded by silver atoms. The cohesive energies and the ionization potentials are calculated. The UV-visible absorption spectra of bimetallic clusters are compared to those of pure silver and nickel clusters. An interpretation of spectroscopic patterns in terms of contribution from s - and d -type excitations is also given. In particular the d electrons of nickel atoms are found to play a crucial role in the optical transitions in Ni-rich systems.

Original languageEnglish (US)
Article number174302
JournalJournal of Chemical Physics
Volume131
Issue number17
DOIs
StatePublished - 2009

ASJC Scopus subject areas

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

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