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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.
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| Keywords
DFT
RE atoms
single-walled carbon nanotubes (SWCNTs)
doping
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Corresponding Author(s):
Zhang Hong,Email:hongzhang@scu.edu.cn
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Issue Date: 01 June 2012
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| 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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