Density functional theory study of small nickel clusters |
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Authors: | Goel Satyender Masunov Artem E |
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Institution: | (1) Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA;(2) NanoScience Technology Center and Department of Chemistry, University of Central Florida, 12424 Research Parkway, Suite 400, Orlando, FL 32826, USA |
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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. |
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Keywords: | |
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