Electronic structure and properties of nickel clusters: Ni6, Ni8, Ni19, and Ni44

Notker Rösch, Lutz Ackermann, Gianfranco Pacchioni

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

All-electron, spin-polarized, LCGTO-LDF calculations have been performed on Ni clusters with face-centered-cubic (and simple cubic) geometry. The results are discussed in relation to theoretical and experimental data for gas-phase Ni clusters and for the extended metal. We analyze bonding, magnetic behaviour, cohesive energy, bond distances, ionization potentials, and DOS profiles, paying particular attention to the role of the Ni 4s and 3d electrons.

Original languageEnglish
Pages (from-to)275-280
Number of pages6
JournalChemical Physics Letters
Volume199
Issue number3-4
DOIs
StatePublished - 6 Nov 1992

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