Density functional theory study of small nickel clusters

Satyender Goel*, Artem E. Masunov

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


The stable geometries and atomization energies for the clusters Ni n (n=2-5) are predicted with all-electron density functional theory (DFT), using the BMK hybrid functional and a Gaussian basis set. Possible isomers and several spin states of these nickel clusters are considered systematically. The ground spin state and the lowest energy isomers are identified for each cluster size. The results are compared to available experimental and other theoretical data. The molecular orbitals of the largest cluster are plotted for all spin states. The relative stabilities of these states are interpreted in terms of superatom orbitals and no-pair bonding.

Original languageEnglish (US)
Pages (from-to)783-790
Number of pages8
JournalJournal of Molecular Modeling
Issue number2
StatePublished - Feb 2012


  • Density functional theory
  • Geometry and energetics
  • Hybrid exchangecorrelation functionals
  • Molecular orbitals
  • Small metallic clusters
  • Unrestricted Kohn-Sham

ASJC Scopus subject areas

  • Catalysis
  • Inorganic Chemistry
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Organic Chemistry


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