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Density functional theory study of small nickel clusters

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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.

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 systematically considered. 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

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Acknowledgments

This work was supported in part by a University of Central Florida (UCF) start-up grant. SG gratefully acknowledges an I2lab fellowship. The computer time was generously provided by the Department of Energy’s (DOE) National Energy Research Scientific Computing Center (NERSC), the Institute for Simulation and Training’s supercomputing facility (STOKES), and the UCF I2lab.

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Authors and Affiliations

  1. Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL, 60208, USA

    Satyender Goel

  2. NanoScience Technology Center and Department of Chemistry, University of Central Florida, 12424 Research Parkway, Suite 400, Orlando, FL, 32826, USA

    Artem E. Masunov

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  1. Satyender Goel
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  2. Artem E. Masunov
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Correspondence to Satyender Goel or Artem E. Masunov.

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Goel, S., Masunov, A.E. Density functional theory study of small nickel clusters. J Mol Model 18, 783–790 (2012). https://doi.org/10.1007/s00894-011-1100-x

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