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2017 | 131 | 6 | 1507-1511
Article title

The Ground State Structures and Magnetic Properties of ZrₙNi (n=1-9) Clusters from First Principles Calculation

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EN
Abstracts
EN
The ground state structures and magnetic properties of ZrₙNi (n = 1-9) clusters are studied by using first principles calculation. Firstly, we find the ground state configurations of ZrₙNi (n = 1-9) clusters. Secondly, the magic clusters (Zr₂Ni and Zr₇Ni) of ZrₙNi clusters are found by the comparisons of average binding energies, the second-order energy difference and energy gaps between the highest occupied orbital and the lowest unoccupied orbital of the ground state of ZrₙNi clusters. Thirdly, the calculated results show that magnetic moment of ZrₙNi (n = 1-2) clusters is 4 μ_{B}; however, the magnetic moment of ZrₙNi clusters is about 2 μ_{B} for n = 3-9 (exception for n = 7). Finally, it is found that the magnetic moment of ZrₙNi cluster mainly comes from Zr atom and Ni atom is the electron acceptor from the Mulliken population analysis.
Publisher

Year
Volume
131
Issue
6
Pages
1507-1511
Physical description
Dates
published
2017-06
received
2016-08-23
(unknown)
2017-04-10
(unknown)
2017-05-03
Contributors
author
  • School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC
  • Department of Physics, Zhejiang University, Hangzhou 310027, PRC
author
  • School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC
author
  • School of Mechanical and Electrical Engineering, Zhoukou Normal University, Zhoukou 466001, PRC
author
  • School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC
author
  • School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv131n616kz
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