Density functional theory study of small nickel clusters
Abbreviated Journal Title
J. Mol. Model.
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
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 of Molecular Modeling
"Density functional theory study of small nickel clusters" (2012). Faculty Bibliography 2010s. 2678.