Density functional theory study of small nickel clusters

    Authors

    S. Goel;A. E. Masunov

    Comments

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    Abbreviated Journal Title

    J. Mol. Model.

    Keywords

    Density functional theory; Hybrid exchange-correlation functionals; Unrestricted Kohn-Sham; Molecular orbitals; Geometry and energetics; Small metallic clusters; IONIZATION-POTENTIALS; ATOMS; NI-2; STABILITY; ENERGIES; SPECTRA; SERIES; N=2-6; Biochemistry & Molecular Biology; Biophysics; Chemistry, ; Multidisciplinary; Computer Science, Interdisciplinary Applications

    Abstract

    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.

    Journal Title

    Journal of Molecular Modeling

    Volume

    18

    Issue/Number

    2

    Publication Date

    1-1-2012

    Document Type

    Article

    Language

    English

    First Page

    783

    Last Page

    790

    WOS Identifier

    WOS:000299769700035

    ISSN

    1610-2940

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