The Ground State Structures and Magnetic Properties of Zr_{n}Ni (n=1-9) Clusters from First Principles Calculation |

Y.L. Zhang
^{a,b}, Z.Q. Zhu^{ a}, X.D. Zhou^{ c}, J. Yang^{ a} and Y. Zhu^{ a}^{a}School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC
^{b}Department of Physics, Zhejiang University, Hangzhou 310027, PRC
^{c}School of Mechanical and Electrical Engineering, Zhoukou Normal University, Zhoukou 466001, PRC |

Received: August 23, 2016; Revised version: April 10, 2017; In final form: May 3, 2017 |

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The ground state structures and magnetic properties of Zr_{n}Ni (n=1-9) clusters are studied by using first principles calculation. Firstly, we find the ground state configurations of Zr_{n}Ni (n=1-9) clusters. Secondly, the magic clusters (Zr_{2}Ni and Zr_{7}Ni) of Zr_{n}Ni 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 Zr_{n}Ni clusters. Thirdly, the calculated results show that magnetic moment of Zr_{n}Ni (n=1-2) clusters is 4 μ_{B}; however, the magnetic moment of Zr_{n}Ni clusters is about 2 μ_{B} for n = 3-9 (exception for n=7). Finally, it is found that the magnetic moment of Zr_{n}Ni cluster mainly comes from Zr atom and Ni atom is the electron acceptor from the Mulliken population analysis. |

DOI: 10.12693/APhysPolA.131.1507 PACS/topics: first-principles calculations, Zr _{n}Ni clusters, the geometric structure of balance, stability and magnetic properties |