Structural, electronic, magnetic and optical properties of icosahedral silver-nickel nanoclusters

Moussab Harb*, Franck Rabilloud, Daniel Simon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

42 Citations (SciVal)

Abstract

We present a systematic study of the structural, electronic, magnetic and optical properties of icosahedral bimetallic Ag(13-p)Nip (p ≤ 6) clusters in the gas phase investigated in the framework of density functional theory (DFT and TDDFT). In the most-stable structures, the central position is found to be occupied by a nickel atom. The evolution of spin-multiplicities and local atomic spin densities with Ag/Ni composition are discussed. The evolution of the optical properties with the Ag/Ni composition and the spatial positions of Ni atoms are analysed. 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 of Ni-rich systems. Finally, our theoretical spectra are compared to the experimental ones for large Ni-core/Ag-shell clusters (about 2-5 nm in size).

Original languageEnglish (US)
Pages (from-to)4246-4254
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number16
DOIs
StatePublished - Jan 1 2010

ASJC Scopus subject areas

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

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