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

• Authors: Y. Zhang , Z. Zhu , X. Zhou , J. Yang , Y. Zhu
• Languages of publication: 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.

Keywords

EN

first-principles calculations; ZrₙNi clusters; the geometric structure of balance; stability and magnetic properties

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 131
• Issue: 6
• Pages: 1507-1511

Dates

published

2017-06

received

2016-08-23

(unknown)

2017-04-10

(unknown)

2017-05-03

Contributors

author

Y. Zhang

• School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC
• Department of Physics, Zhejiang University, Hangzhou 310027, PRC

author

Z. Zhu

• School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC

author

X. Zhou

• School of Mechanical and Electrical Engineering, Zhoukou Normal University, Zhoukou 466001, PRC

author

J. Yang

• School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC

author

Y. Zhu

• School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, PRC

References

• [1] D. Tomanek, S. Mukherjee, K.H. Bennermann, Phys. Rev. B 28, 665 (1983), doi: 10.1103/PhysRevB.28.665
• [2] J.J. Zhao, M. Han, G.H. Wang, Phys. Rev. B 48, 15297 (1983), doi: 10.1103/PhysRevB.48.15297
• [3] Y. Zou, X.M. Tong, J.M. Li, Acta Phys. Sin. 44, 1727 (1995)
• [4] M.D. Morse, Chem. Rev. 64, 4064 (1986), doi: 10.1021/cr00076a005
• [5] Z.Q. Zhao, L.C. Wei, H. Wang, Y.C. Zhong, X.T. Lu, Acta Phys. Sin. 46, 878 (1997)
• [6] C.L. Luo, Z.H. Zhou, Chin. Phys. 8, 820 (1999), doi: 10.1088/1004-423X/8/11/004
• [7] M.B. Knickelbein, Ann. Rev. Phys. Chem. 50, 79 (1999), doi: 10.1146/annurev.physchem.50.1.79
• [8] J.A. Alonso, Chem. Rev. 100, 637 (2000), doi: 10.1021/cr980391o
• [9] C.L. Luo, Y.H. Zhou, Y. Zhang, Acta Phys. Sin. 49, 54 (2000)
• [10] N.O. Jones, M.R. Beltran, S.N. Khanna, Phys. Rev. B 70, 165406 (2004), doi: 10.1103/PhysRevB.70.165406
• [11] H.Y. Wang, X.B. Li, Y.J. Tang, H.P. Mao, Z.H. Zhu, Chin. J. Chem. Phys. 18, 50 (2005)
• [12] F. Baletto, R. Ferrando, Rev. Mod. Phys. 77, 371 (2005), doi: 10.1103/RevModPhys.77.371
• [13] L. Zhang, C.B. Zhang, Y. Qi, Chin. Phys. 16, 77 (2007), doi: 10.1088/1009-1963/16/1/014
• [14] Z.H. Zhu, S.Y. Yan, Chin. Phys. 15, 1517 (2006), doi: 10.1088/1009-1963/15/7/023
• [15] J.J. Zhao, X.S. Chen, Q. Sun, F.Q. Liu, G.H. Wang, K.D. Lian, Physica B 215, 377 (1995), doi: 10.1016/0921-4526(95)00411-X
• [16] G.H. Guo, H.B. Zhang, R.Z. Levitin, Chin. Phys. 12, 655 (2003), doi: 10.1088/1009-1963/12/6/317
• [17] W.X. Li, B.D. Liu, J.L. Wang, J. Shen, J.H. Wu, F.M. Yang, N.X. Chen, D.B. Frank, Chin. Phys. 12, 661 (2003), doi: 10.1088/1009-1963/12/6/316
• [18] H.P. Mao, L.R. Yang, H.Y. Wang, Z.H. Zhu, Y.J. Tang, Acta Phys. Sin. 54, 5126 (2005)
• [19] K. Tan, M.H. Lin, N.Q. Wang, Q.E. Zhang, Acta Chim. Sin. 63, 23 (2005)
• [20] P.S. Petko, G.N. Vayssilov, K. Sven, R. Notker, J. Phys. Chem. A 111, 2067 (2007), doi: 10.1021/jp0675431
• [21] B. Turgut, E. Sakir, H. Masaru, T. Shoichi, Physica E 8, 223 (2000), doi: 10.1016/S1386-9477(00)00149-1
• [22] C.C. Wang, R.N. Zhao, J.G. Han, J. Chem. Phys. 124, 194301 (2006), doi: 10.1063/1.2200346
• [23] W.J. Zhao, X.L. Lei, Y.L. Yan, Z. Yang, Y.H. Luo, Acta Phys. Sin. 56, 5209 (2007)
• [24] W.J. Zhao, Q.L. Wang, F.Z. Ren, Y.H. Luo, Acta Phys. Sin. 56, 5746 (2007)
• [25] F.Z. Ren, Y.X. Wang, F.Y. Tian, W.J. Zhao, Y.H. Luo, Acta Phys. Sin. 57, 2165 (2008)
• [26] F.A. Reuse, S.N. Khanna, S. Bernel, Phys. Rev. B 52, 11650 (1995), doi: 10.1103/PhysRevB.52.R11650
• [27] J. Wang, J.G. Han, J. Mol. Struct. Theochem. 718, 165 (2005), doi: 10.1016/j.theochem.2009.09.027
• [28] J. Wang, J.G. Han, J. Phys. Chem. B 110, 7820 (2006), doi: 10.1021/jp0571675
• [29] J.G. Yao, X.W. Wang, Y.X. Wang, Q. Jing, Y.H. Luo, Acta Phys. Sin. 57, 4166 (2008)
• [30] Y.D. Dong, G. Gregen, M.G. Scott, J. Non-Cryst. Solids 43, 403 (1982), doi: 10.1016/0022-3093(81)90108-3
• [31] J. Ivkov, E. Babić, J. Phys. Condens. Matter 2, 3891 (1990), doi: 10.1088/0953-8984/2/43/005
• [32] M.A. Howson, B.L. Gallagher, Phys. Rep. 170, 265 (1988), doi: 10.1016/0370-1573(88)90145-7
• [33] Ź. Marohnić, E. Babić, M. Guberović, G.J. Morgan, J. Non-Cryst. Solids 105, 303 (1988), doi: 10.1016/0022-3093(88)90323-7
• [34] K.N. Lad, A. Pratap, Physica B 334, 135 (2003), doi: 10.1016/S0921-4526(03)00039-5
• [35] T. Abe, M. Shimono, M. Ode, H. Onodera, J. Alloys Comp. 434-435, 152 (2007), doi: 10.1016/j.jallcom.2006.08.172
• [36] R. Ristić, E. Babić, J. Non-Cryst. Solids 353, 3108 (2007), doi: 10.1016/j.jnoncrysol.2007.05.043
• [37] S.H. Wei, Z. Zeng, J.Q. You, X.H. Yan, X.G. Gong, J. Chem. Phys. 113, 11127 (2000), doi: 10.1063/1.1319646
• [38] J.J. Zhao, Q. Qiu, B.L. Wang, J.L. Wang, G.H. Wang, Solid State Commun. 118, 157 (2001), doi: 10.1016/S0038-1098(01)00044-8
• [39] J.J. Zhao, Phys. Rev. A 64, 043204 (2001), doi: 10.1103/PhysRevA.64.043204
• [40] B. Delly, J. Chem. Phys. 92, 508 (1990), doi: 10.1063/1.458452
• [41] S.N. Khanna, B.K. Rao, P. Jena, Phys. Rev. Lett. 89, 016803 (2002), doi: 10.1103/PhysRevLett.89.016803
• [42] J. Wang, J.G. Han, J. Chem. Phys. 123, 064306 (2005), doi: 10.1063/1.1998887
• [43] X.F. Sheng, G.F. Zhao, L.L. Zhi, J. Phys. Chem. C 112, 17828 (2008), doi: 10.1021/jp8072602
• [44] S.G. Hao, M.J. Kramer, C.Z. Wang, K.M. Ho, S. Nandi, A. Kreyssig, A.I. Goldman, Phys. Rev. B 79, 104206 (2009), doi: 10.1103/PhysRevB.79.104206
• [45] M. Brack, Rev. Mod. Phys. 65, 677 (1993), doi: 10.1103/RevModPhys.65.677
• [46] W.J. Zhao, Z. Yang, Y.L. Yan, X.L. Lei, G.X. Ge, Q.L. Wang, Y.H. Luo, Acta Phys. Sin. 56, 2596 (2007)

Identifiers

DOI

10.12693/APhysPolA.131.1507