Citation: JING Qun, GE Gui-Xian, CAO Hai-Bin, HUANG Xu-Chu, LIU Xiao-Yong, YAN Hong-Xia. Structural, Electronic andMagnetic Properties of the Ge_nEu (n=1-13) Clusters[J]. Acta Physico-Chimica Sinica, ;2010, 26(09): 2510-2514. doi: 10.3866/PKU.WHXB20100926 shu

Structural, Electronic andMagnetic Properties of the Ge_nEu (n=1-13) Clusters

1.
Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shihezi 832000,The Xinjiang Uygur Autonomous Region, P. R. China

Received Date: 12 May 2010
Available Online: 20 July 2010

The growth pattern and magnetic properties of the Ge_nEu (n=1-13) clusters have been investigated using the density functional theory within the generalized gradient approximation. For all the ground state structures of the Ge_nEu (n=1-13) clusters, Eu atomalways prefers to cap on the surface of the germaniumframe, which is different from the growth pattern of the SinEu cluster and other transition metal-doped semiconductor clusters. The total magnetic moments of the Ge_nEu clusters have a constant value (7μB) except the GeEu cluster. The total magnetic moment of the Ge_nEu clusters are mostly equal to the local magnetic moment of the 4f state of the Eu atom. Although charge transfer between Ge and Eu as well as hybridization among the 5d, 6p, and 6s states of Eu atom can enhance the local magnetic moment of Eu, it does not enhance the total magnetic moment of the Ge_nEu clusters.
- Density functional theory,
- GenEu clusters,
- Growth pattern,
- Magnetic property
1. [1]
  
  1. Han, J. G.; Hagelberg, F. J. Comput. Theor. Nanosci., 2009, 6: 257
2. [2]
  2. Sun, Q.; Wang, Q.; Jena, P.; Rao, B. K.; Kawazoe, Y. Phys. Rev. Lett., 2003, 90: 135503
3. [3]
  3. Torres, M. B.; Fernandez, E. M.; Balbas, L. C. Phys. Rev. B, 2007, 75: 205425
4. [4]
  4. Kawamura, H.; Kumar, V.; Kawazoe, Y. Phys. Rev. B, 2004, 70: 245433
5. [5]
  5. Ma, L.; Zhao, J. J.; Wang, J. G.; Wang, B. L.; Lu, Q. L.; Wang, G. H. Phys. Rev. B, 2006, 73: 125439
6. [6]
  6. Zhao,W. J.; Yang, Z.; Yan, Y. L.; Lei, X. L.; Ge, G. X.; Wang, Q. L.; Luo, Y. H. Acta. Phys. Sin., 2007, 56: 2596 [赵文杰,杨致, 闫玉丽, 雷雪玲,葛桂贤,王清林,罗有华. 物理学报, 2007, 56: 2596]
7. [7]
  7. Wang, J. G.; Zhao, J. J.; Ma, L.; Wang, B. L.; Wang, G. H. Phys. Lett. A, 2007, 367: 335
8. [8]
  8. Ma, L.; Zhao, J. J.; Wang, J. G.; Lu, Q. L.; Zhu, L. Z.;Wang, G. H. Chem. Phys. Lett., 2005, 411: 279
9. [9]
  9. Wang, J.; Ma, Q. M.; Xie, Z.; Liu, Y.; Li, Y. C. Phys. Rev. B, 2007, 76: 035406
10. [10]
  10. Wang, J.; Han, J. G. J. Phys. Chem. B, 2006, 110: 7820
11. [11]
  11. Zdetsis, A. D. Phys. Rev. B, 2007, 75: 085409
12. [12]
  12. Wang, J.; Han, J. G. J. Chem. Phys., 2005, 123: 244303
13. [13]
  13. Wang, J.; Han, J. G. Chem. Phys., 2007, 342: 253
14. [14]
  14. Chuang, F. C.; Hsieh, Y. Y.; Hsu, C. C.; Albao, M. A. J. Chem. Phys., 2007, 127: 144313
15. [15]
  15. Jing, Q.; Tian, F. Y.;Wang, Y. X. J. Chem. Phys., 2008, 128: 124319
16. [16]
  16. Wang, J.; Han, J. G. J. Phys. Chem. A, 2006, 110: 12670
17. [17]
  17. Cao, T. T.; Zhao, L. X.; Feng, X. J.; Lei, Y. M.; Luo, Y. H. J. Mol. Struct.-Theochem, 2009, 895: 148
18. [18]
  18. Zhao, G. F.; Sun, J. M.; Gu, Y. Z.;Wang, Y. X. J. Chem. Phys., 2009, 131: 114312
19. [19]
  19. Zhao, R. N.; Ren, Z. Y.; Guo, P.; Bai, J. T.; Zhang, C. H.; Han, J. G. J. Phys. Chem. A, 2006, 110: 4071
20. [20]
  20. Zhao, R. N.; Han, J. G.; Bai, J. T.; Liu, F. Y.; Sheng, L. S. Chem. Phys., 2010, 372: 89
21. [21]
  21. Janssens, E.; Neukermans, S.; Nguyen, H. M. T.; Nguyen, M. T.; Lievens, P. Phys. Rev. Lett., 2005, 94: 113401
22. [22]
  22. Grubisic, A.; Wang, H. P.; Ko, Y. J.; Bowen, K. H. J. Chem. Phys., 2008, 129: 054302
23. [23]
  23. Delley, B. J. Chem. Phys., 2000, 113: 7756
24. [24]
  24. Delley, B. J. Chem. Phys., 1990, 92: 508
25. [25]
  25. Perdew, J. P.; Wang, Y. Phys. Rev. B, 1992, 45: 13244
26. [26]
  26. Wang, J. L.; Wang, G. H.; Zhao, J. J. Phys. Rev. B, 2001, 64: 205411
27. [27]
  27. (a) Kingcade, J. E.; Nagarathnanaik, H. M.; Shim, I.; Gingerich, K. A. J. Phys. Chem., 1986, 90: 2830 (b) Gingerich, K. A.; Baba, M. S.; Schmude, R. W.; Kingcade, J. E. Chem. Phys., 2000, 262: 65 (c) Gingerich, K. A.; Schmude, R. W.; Baba, M. S.; Meloni, G. J. Chem. Phys., 2000, 112: 7443
28. [28]
  28. Guo, L. J.; Zhao, G. F.; Gu, Y. Z.; Liu, X.; Zeng, Z. Phys. Rev. B, 2008, 77: 195417
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Structural, Electronic andMagnetic Properties of the GenEu (n=1-13) Clusters

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通讯作者: 陈斌, bchen63@163.com

Structural, Electronic andMagnetic Properties of the Ge_nEu (n=1-13) Clusters