期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 978, 期 1-3, 页码 41-46出版社
ELSEVIER
DOI: 10.1016/j.comptc.2011.09.028
关键词
Nickel clusters; Magnetic properties; Ionization potentials; Electron affinities
资金
- National Natural Science Foundation of China [21043001, 20773047]
- US Department of Energy by Iowa State University [DE-AC02-07CH11358]
- Energy Research, Office of Basic Energy Sciences
The magnetic property and electronic properties such as ionization potentials and electron affinities of the Ni-n (n <= 30) neutral and ionic clusters have been studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The variations of the calculated magnetic and ionization potential behaviors of the neutral Ni-n (n <= 30) clusters are in good agreement with the experimental data. The tendency of the calculated electron affinity is generally consistent with but has small deviations from the experimental results. (C) 2011 Published by Elsevier B.V.
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