First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs

doi:10.1007/s11467-011-0209-9

Frontiers of Physics

2012, Vol. 7

Issue (3): 353-359 https://doi.org/10.1007/s11467-011-0209-9

RESEARCH ARTICLE

本期目录

First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs

Shun-li Yue, Hong Zhang(

)

College of Physical Science and Technology, Sichuan University, Chengdu 610065, China

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Abstract：

The adsorptions of rare-earth (RE) atoms on (6, 0) and (8, 0) single-walled carbon nanotubes (SWCNTs) have been investigated by using the first-principles pseudopotential plane wave method within density functional theory (DFT). The binding energy, Mulliken charge, magnetic properties, band structure and DOS were calculated and analyzed. Most of RE atoms including Nd, Sm and Eu have a magnetic ground state with a significant magnetic moment. Some electrons transfer between RE-5d, 6s and C-2p orbitals. Owing to the curvature effect, the values of binding energy for RE atoms doped (6, 0) SWCNT are lower than those of the same atoms on (8, 0) SWCNT. The pictures of DOS show that hybridizations between RE-5d, 6s states and C-2p orbitals and between RE-4f and C-2p orbitals appear near the Fermi level. Results indicate that the properties of SWCNTs can be modified by the adsorptions of RE atoms.

Key words： DFT RE atoms single-walled carbon nanotubes (SWCNTs) doping

收稿日期: 2011-07-13 出版日期: 2012-06-01

Corresponding Author(s): Zhang Hong,Email:hongzhang@scu.edu.cn

引用本文:

. First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs[J]. Frontiers of Physics, 2012, 7(3): 353-359.
Shun-li Yue, Hong Zhang. First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs. Front. Phys. , 2012, 7(3): 353-359.

链接本文:

https://academic.hep.com.cn/fop/CN/10.1007/s11467-011-0209-9
https://academic.hep.com.cn/fop/CN/Y2012/V7/I3/353

1	S. Iijima, Nature , 1991, 354(7): 56 doi: 10.1038/354056a0
2	M. S. Dresselhaus, G. Presselhaus, and P. Avouris, Carbon Nanotubes: Synthesis, Structure, Properties, and Applications, Heidelberg: Springer, 2001 doi: 10.1007/3-540-39947-X
3	Z. X. Guo and X. G. Gong, Front. Phys. China , 2009, 4(3): 389 doi: 10.1007/s11467-009-0039-1
4	P. L. McEuen, M. S. Fuhrer, and H. Park, IEEE Trans. Nanotech. , 2002, 1 (1): 78 doi: 10.1109/TNANO.2002.1005429
5	Y. C. Sui, R. Skomski, K. D. Sorge, and D. J. Sellmyer, Appl. Phys. Lett. , 2004, 84(9): 1525 doi: 10.1063/1.1655692
6	T. Yildirim and S. Ciraci, Phys. Rev. Lett. , 2005, 94(17): 175501 doi: 10.1103/PhysRevLett.94.175501
7	W. Z. Lia, C. H. Liang, J. S. Qiu, W. J. Zhou, H. M. Han, Z. B. Wei, G. Q. Sun, and Q. Xin, Carbon , 2002, 40(5): 791 doi: 10.1016/S0008-6223(02)00039-8
8	Y. Yagi, T. M. Briere, M. H. F. Sluiter, V. Kumar, A. A. Farajian, and Y. Kawazoe, Phys. Rev. B , 2004, 69(7): 075414 doi: 10.1103/PhysRevB.69.075414
9	F. Li, J. J. Zhao, and L. X. Sun, Front. Phys. , 2011, 6(2): 214
10	M. Li, Y. F. Li, Z. Zhou, and P. W. Shen, Front. Phys. , 2011, 6(2): 224
11	H. Zhang and X. D. Li, Front. Phys. , 2011, 6(2): 231
12	X. Zhou, J. Zhou, K. Lü, and Q. Sun, Front. Phys. , 2011, 6(2): 220
13	J. H. Lan, D. P. Cao, and W. C. Wang, J. Phys. Chem. C , 2010, 114(7): 3108 doi: 10.1021/jp9106525
14	Z. J. Shi, Y. F. Lian, X. H. Zhou, Z. N. Gu, Y. G. Zhang, S. Iijima, L. X. Zhou, K. T. Yue, and S. L. Zhang, Carbon , 1999, 37(9): 1449 doi: 10.1016/S0008-6223(99)00007-X
15	A. Thess, R. Lee, P. Nikolaev, H. J. Dai, P. Petit, J. Robert, C. Xu, Y. H. Lee, S. G. Kim, A. G. Rinzler, D. T. Colbert, G. E. Scuseria, D. Tomanek, J. E. Fischer, and R. E. Smalley, Science , 1996, 273(5274): 483 doi: 10.1126/science.273.5274.483
16	H. J. Jeong, K. H. An, S. C. Lim, M. S. Park, J. S. Chang, and Y. H. Lee, Chem. Phys. Lett. , 2003, 380(3): 263 doi: 10.1016/j.cplett.2003.09.028
17	C. Jo, C. Kim, and Y. H. Lee, Phys. Rev. B , 2002, 65(3): 035420 doi: 10.1103/PhysRevB.65.035420
18	J. J. Zhao, A. Buldum, J. Han, and J. P. Lu, Phys. Rev. Lett. , 2000, 85(8): 1706 doi: 10.1103/PhysRevLett.85.1706
19	J. W. Zheng, S. M. L. Nai, M. F. Ng, P. Wu, J. Wei, and M. Gupta, J. Phys. Chem. C , 2009, 113(3): 14015 doi: 10.1021/jp809266n
20	E. Durgun, S. Dag, V. M. K. Bagci, O. Gülseren, T. Yildirim, and S. Ciraci, Phys. Rev. B , 2003, 67(20): 201401 doi: 10.1103/PhysRevB.67.201401
21	E. Durgun, S. Dag, S. Ciraci, and O. Gülseren, J. Phys. Chem. B , 2004, 108(2): 575 doi: 10.1021/jp0358578
22	Y. L. Mao, X. H. Yan, and Y. Xiao, Nanotechnology , 2005, 16(12): 3092 doi: 10.1088/0957-4484/16/12/061
23	A. Vdomveoh, T. Kerecharoen, and T. Osotchan, Chem. Phys. Lett. , 2005, 406(2): 161
24	Y. J. Kang, J. Choi, C. Y. Moon, and K. J. Chang, Phys. Rev. B , 2005, 71(11): 115411 doi: 10.1103/PhysRevB.71.115441
25	V. V. Ivanovskaya, C. K?hler, and G. Seifert, Phys. Rev. B , 2007, 75(7): 075410 doi: 10.1103/PhysRevB.75.075410
27	J. C. Xie, Y. J. Tang, and H. Zhang, Cent. Eur. J. Phys. , 2010, 9(3): 716 doi: 10.2478/s11534-010-0052-6
28	Z. W. Zhang, J. C. Li, and Q. Jiang, J. Phys. Chem. C , 2010, 114(8): 7733 doi: 10.1021/jp100017y
29	J. P. Perdew and Y. Wang, Phys. Rev. B , 1992, 45(23): 13244 doi: 10.1103/PhysRevB.45.13244
30	B. Delley, J. Chem. Phys., 2000, 113(18): 7756 doi: 10.1063/1.1316015
31	Y. Luo, J. Baldamus, O. Tardif, and Z. Hou, Organometallics , 2005, 24(18): 4362 doi: 10.1021/om0502382
32	C. M. Fang, J. Bauer, J. Y. Saillard, and J. F. Halet, J. Solid State Chem. , 2007, 180(9): 2465 doi: 10.1016/j.jssc.2007.06.028
33	A. Delin, P. M. Oppeneer, M. S. S. Brooks, T. Kraft, J. M. Wills, B. Johansson, and O. Eriksson, Phys. Rev. B , 1997, 55(16): R10173 doi: 10.1103/PhysRevB.55.R10173
34	S. J. S. Jalali Asadabadi and H. Akbarzadeh, Physica B , 2004, 76(4): 349
35	A. Rubio-Ponce, A. Conde-Gallardo, and D. Olguín, Phys. Rev. B , 2008, 78(13): 035107 doi: 10.1103/PhysRevB.78.035107
36	A. Delin, L. Fast, B. Johansson, O. Eriksson, and J. M. Wills, Phys. Rev. B , 1998, 58(8): 4345 doi: 10.1103/PhysRevB.58.4345
37	B. Delley, Phys. Rev. B , 2002, 66(15): 155125 doi: 10.1103/PhysRevB.66.155125
38	H. J. Monkhorst and J. D. Pack, Phys. Rev. B , 1976, 13(12): 5188 doi: 10.1103/PhysRevB.13.5188
39	O. Gülseren, T. Yildirim, and S. Ciraci, Phys. Rev. Lett. , 2001, 87(11): 116802 doi: 10.1103/PhysRevLett.87.116802
40	H. Kuramochi, T. Vzumaki, M. Yamka, H. Akinaga, and H. Yokoyama, Nanotechnology , 2005, 16(1): 24 doi: 10.1088/0957-4484/16/1/006
41	L. Zhu, K. L. Yao, and Z. L. Liu, Solid State Commun. , 2007, 141(11): 628 doi: 10.1016/j.ssc.2006.12.032
42	G. L. Lu, K. M. Deng, H. P. Wu, J. L. Yang, and X. Wang, J. Chem. Phys. , 2006, 124(5): 054305 doi: 10.1063/1.2162895
43	X. Blasé, L. X. Benedict, E. L. Shirley, and S. G. Louie, Phys. Rev. Lett. , 1994, 72(12): 1878 doi: 10.1103/PhysRevLett.72.1878

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