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

作者：Zhang, Y. L.^*; Zhu, Z. Q.; Zhou, X. D.; Yang, J.; Zhu, Y.

来源：Acta Physica Polonica, A, 2017, 131(6): 1507-1511.

DOI：10.12693/APhysPolA.131.1507

• DENSITY-FUNCTIONAL INVESTIGATIONS
• TRANSITION-METAL CLUSTERS
• ATOMIC-STRUCTURE
• ELECTRONIC-STRUCTURE
• TITANIUM CLUSTERS
• NICKEL CLUSTERS
• TIGHT-BINDING
• ALLOYS
• ZR
• NI

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 mu(B); however, the magnetic moment of ZrnNi clusters is about 2 mu(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.

• 出版日期2017-6
• 单位周口师范学院; 浙江大学