Density functional study of structural and electronic properties of small bimetallic silver - Nickel clusters

Moussab Harb, F. Rabilloud*, D. Simon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

Theoretical study on the structure and electronic properties of small AgmNip (m + p ≤ 6) clusters has been carried out in the framework of density functional theory. Structural features, cohesive energies, vertical ionization potentials, and charge transfers are evaluated for each Ag/Ni ratio. In all the AgmNip clusters, the nickel atoms are brought together, yielding a maximum of Ni-Ni bonds, and the silver atoms are located around a Ni core with a maximum of Ag - Ni bonds. The ionization potential and the highest occupied molecular orbital shape are directly related to the two- or three-dimensional character of the cluster's geometry. A very low electronic charge transfer from Ni to Ag is found, and the magnetic moment is located on Ni atoms but with a low spin polarization on silver in the Ni-rich clusters.

Original languageEnglish (US)
Pages (from-to)7726-7731
Number of pages6
JournalJournal of Physical Chemistry A
Volume111
Issue number32
DOIs
StatePublished - Aug 16 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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