GenEu (n=1-13)团簇的结构、电子及磁性质

doi:10.3866/PKU.WHXB20100926

物理化学学报 >> 2010, Vol. 26 >> Issue (09): 2510-2514.doi: 10.3866/PKU.WHXB20100926

Ge_nEu (n=1-13)团簇的结构、电子及磁性质

井群, 葛桂贤, 曹海宾, 黄旭初, 刘效勇, 闫红霞

石河子大学师范学院物理系, 生态物理重点实验室, 新疆石河子 832000

收稿日期:2010-05-12 修回日期:2010-07-08 发布日期:2010-09-02
通讯作者: 曹海宾 E-mail:caohb@shzu.edu.cn

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

JING Qun, GE Gui-Xian, CAO Hai-Bin, HUANG Xu-Chu, LIU Xiao-Yong, YAN Hong-Xia

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

Received:2010-05-12 Revised:2010-07-08 Published:2010-09-02
Contact: CAO Hai-Bin E-mail:caohb@shzu.edu.cn

摘要/Abstract

摘要：

利用密度泛函理论在广义梯度近似下研究了Ge_nEu (n=1-13)团簇的生长模式和磁性. 结果表明: 对于 Ge_nEu (n=1-13)团簇的基态结构而言, 没有Eu 原子陷入笼中. 这和Si_nEu 以及其它过渡金属掺杂半导体团簇的生长模式不同.除GeEu 团簇外, Ge_nEu (n=2-13)团簇的磁矩均为7μB. 团簇的总磁矩与Eu 原子的4f 轨道磁矩基本相等. Ge、Eu 原子间的电荷转移以及Eu 原子的5d、6p 和6s间的轨道杂化可以增强Eu 原子的局域磁矩, 却不能增强团簇总磁矩.

关键词: Density functional theory, GenEu clusters, Growth pattern, Magnetic property

Abstract:

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.

Key words: Density functional theory, GenEu clusters, Growth pattern, Magnetic property

MSC2000:

O641

井群, 葛桂贤, 曹海宾, 黄旭初, 刘效勇, 闫红霞. Ge_nEu (n=1-13)团簇的结构、电子及磁性质[J]. 物理化学学报, 2010, 26(09): 2510-2514.

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 Phys. -Chim. Sin., 2010, 26(09): 2510-2514.

参考文献

1. Han, J. G.; Hagelberg, F. J. Comput. Theor. Nanosci., 2009, 6: 257
2. Sun, Q.; Wang, Q.; Jena, P.; Rao, B. K.; Kawazoe, Y. Phys. Rev. Lett., 2003, 90: 135503
3. Torres, M. B.; Fernandez, E. M.; Balbas, L. C. Phys. Rev. B, 2007, 75: 205425
4. Kawamura, H.; Kumar, V.; Kawazoe, Y. Phys. Rev. B, 2004, 70: 245433
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. 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. Wang, J. G.; Zhao, J. J.; Ma, L.; Wang, B. L.; Wang, G. H. Phys. Lett. A, 2007, 367: 335
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. Wang, J.; Ma, Q. M.; Xie, Z.; Liu, Y.; Li, Y. C. Phys. Rev. B, 2007, 76: 035406
10. Wang, J.; Han, J. G. J. Phys. Chem. B, 2006, 110: 7820
11. Zdetsis, A. D. Phys. Rev. B, 2007, 75: 085409
12. Wang, J.; Han, J. G. J. Chem. Phys., 2005, 123: 244303
13. Wang, J.; Han, J. G. Chem. Phys., 2007, 342: 253
14. Chuang, F. C.; Hsieh, Y. Y.; Hsu, C. C.; Albao, M. A. J. Chem. Phys., 2007, 127: 144313
15. Jing, Q.; Tian, F. Y.;Wang, Y. X. J. Chem. Phys., 2008, 128: 124319
16. Wang, J.; Han, J. G. J. Phys. Chem. A, 2006, 110: 12670
17. Cao, T. T.; Zhao, L. X.; Feng, X. J.; Lei, Y. M.; Luo, Y. H. J. Mol. Struct.-Theochem, 2009, 895: 148
18. Zhao, G. F.; Sun, J. M.; Gu, Y. Z.;Wang, Y. X. J. Chem. Phys., 2009, 131: 114312
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. Zhao, R. N.; Han, J. G.; Bai, J. T.; Liu, F. Y.; Sheng, L. S. Chem. Phys., 2010, 372: 89
21. Janssens, E.; Neukermans, S.; Nguyen, H. M. T.; Nguyen, M. T.; Lievens, P. Phys. Rev. Lett., 2005, 94: 113401
22. Grubisic, A.; Wang, H. P.; Ko, Y. J.; Bowen, K. H. J. Chem. Phys., 2008, 129: 054302
23. Delley, B. J. Chem. Phys., 2000, 113: 7756
24. Delley, B. J. Chem. Phys., 1990, 92: 508
25. Perdew, J. P.; Wang, Y. Phys. Rev. B, 1992, 45: 13244
26. Wang, J. L.; Wang, G. H.; Zhao, J. J. Phys. Rev. B, 2001, 64: 205411
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. Guo, L. J.; Zhao, G. F.; Gu, Y. Z.; Liu, X.; Zeng, Z. Phys. Rev. B, 2008, 77: 195417

[1]	GONZÁLEZ Marco Martínez,CÁRDENAS Carlos,RODRÍGUEZ Juan I.,LIU Shubin,HEIDAR-ZADEH Farnaz,MIRANDA-QUINTANA Ramón Alain,AYERS Paul W.. Quantitative Electrophilicity Measures[J]. 物理化学学报, 2018, 34(6): 662-674.
[2]	AYERS Paul W.,LEVY Mel. Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron Number[J]. 物理化学学报, 2018, 34(6): 625-630.
[3]	HEIDAR-ZADEH Farnaz,AYERS Paul W.. Generalized Hirshfeld Partitioning with Oriented and Promoted Proatoms[J]. 物理化学学报, 2018, 34(5): 514-518.
[4]	MORRISON Robert C. Fukui Functions for the Temporary Anion Resonance States of Be^-, Mg^-, and Ca^-[J]. 物理化学学报, 2018, 34(3): 263-269.
[5]	马红星,葛婷婕,蔡倩倩,徐颖华,马淳安. 水溶液中银阴极对3,4,5,6-四氯吡啶甲酸脱氯反应的催化作用[J]. 物理化学学报, 2016, 32(7): 1715-1721.
[6]	FARMANZADEH Davood,REZAINEJAD Hamid. DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B₃₆N₃₆ Nanocage and Its Fe Doped Derivatives as New Adsorbents[J]. 物理化学学报, 2016, 32(5): 1191-1198.
[7]	AL-SEHEMI Abdullah G., Al-AMRI Reem S. Abdulaziz, IRFAN Ahmad. 3-单酰胺喹唑啉酮衍生物的表征及密度泛函理论研究[J]. 物理化学学报, 2013, 29(01): 55-63.
[8]	范育波, 高毅勤. 金属、配体和溶剂之间的协同性：基于密度泛函理论研究含双锌离子配合物催化磷酸二酯裂解的反应机理[J]. 物理化学学报, 2010, 26(04): 1034-1042.
[9]	FARMANZADEH Davood, AMIRAZAMI Abolfazl. 电场对(4, 0)Zigzag模型单壁碳纳米管的影响[J]. 物理化学学报, 2009, 25(11): 2343-2349.
[10]	刘奉岭. 不饱和类卡宾H₂C=CLiF的密度泛函研究[J]. 物理化学学报, 2002, 18(03): 228-231.

Ge_nEu (n=1-13)团簇的结构、电子及磁性质

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 10

Metrics

本文评价

推荐阅读 10

GenEu (n=1-13)团簇的结构、电子及磁性质

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 10

Metrics

本文评价

推荐阅读 10

Ge_nEu (n=1-13)团簇的结构、电子及磁性质

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