Structural, electronic and magnetic properties of the 3d transition metal atoms adsorbed on boron nitride nanotubes

European Physical Journal B

Volumn 76, Issue 2, 2010, Pages 289-299

  Zhang, J M ^a   Wang, S F ^a   Chen, L Y ^a   Xu, K W ^b   Ji, V ^c  

^a SHAANXI NORMAL UNIVERSITY   (China)

^b XI'AN JIAOTONG UNIVERSITY   (China)

^c UNIVERSITÉ PARIS SUD   (France)

Author keywords

[No Author keywords available]

Indexed keywords

3D ELECTRON; 3D TRANSITION METALS; ADSORBED SYSTEM; ADSORPTION SITE; BORON NITRIDE NANOTUBES; CU ATOMS; ELECTRONIC AND MAGNETIC PROPERTIES; EXCHANGE SPLITTING; FIRST-PRINCIPLES; HALF METALS; HIGH ENERGY; LOWER ENERGIES; RELATIVE SHIFT; SERIES OF TRANSITION; STABLE ADSORPTION;

ADSORPTION; BINDING ENERGY; BINDING SITES; BORON; BORON NITRIDE; CHROMIUM; COPPER; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; MANGANESE; MANGANESE COMPOUNDS; METALS; NITRIDES; SCANDIUM; ZINC;

ATOMS;

EID: 80054978098     PISSN: 14346028     EISSN: 14346036     Source Type: Journal    
DOI: 10.1140/epjb/e2010-00218-y     Document Type: Article

References (60)

1. S. Iijima, Nature 354, 56 (1991)
2. S. Satio, Science 278, 77 (1997)
3. R.H. Bauguman, A.A. Zakhidov, W.A. de Heer, Science 297, 787 (2002)
4. D. Tasis, N. Tagmatarchis, A. Bianco, M. Prato, Chem. Rev. 106, 1105 (2006)
5. G.W. Gregory, E.B. Craig, G.C. Richard, Small 2, 182 (2006)
6. Y.F. Zhao, Y.H. Kim, A.C. Dillon, M.J. Heben, S.B. Zhang, Phys. Rev. Lett. 94, 155504 (2005)
7. T. Yildirim, S. Ciraci, Phys. Rev. Lett. 94, 175501 (2005)
8. E. Durgun, S. Dag, V. Bagci, O. Gulseren, T. Yildirim, S. Ciraci, Phys. Rev. B 67, 201401 (2003)
9. E. Durgun, S. Dag, S. Ciraci, O. Gulseren, J. Phys. Chem. B 108, 575 (2004)
10. L. Miao, R.B. Venkat, M.M. Ossowski, B. Joseph, J. Phys. Chem. B 110, 22415 (2006)
11. A. Ricardo, M.S. Guirado-Lopez, M.E. Rincon, J. Phys. Chem. C 111, 57 (2007)
12. S. Dag, Y. Ozturk, S. Ciraci, T. Yildirim, Phys. Rev. B 72, 155404 (2005)
13. A. Star, V. Joshi, S. Skarupo, D. Thomas, P.G. Jean-Christophe, J. Phys. Chem. B 110, 21014 (2006)
14. J. Kong, N. Franklin, C. Zhou, M. Chapline, S. Peng, K. Cho, H. Dai, Science 287, 622 (2000)
15. J. Li, Y.J. Lu, Q. Ye, M. Cinke, J. Han, M. Meyyappan, Nano Lett. 3, 929 (2003)
16. P.G. Collins, K. Bradley, M. Ishigami, A. Zettl, Science 287, 1801 (2000)
17. S.S.G. McKinley, J. Fluids Eng. 129, 429 (2007)
18. A. Rubio, J.L. Corkill, M.L. Cohen, Phys. Rev. B 49, 5081 (1994)
19. G.Y. Gou, B.C. Pan, L. Shi, Phys. Rev. B 76, 155414 (2007)
20. N.G. Chopra, R.J. Luyken, K. Cherrey, V.H. Crespi, M.L. Cohen, S.G. Louie, A. Zettl, Science 269, 966 (1995)
21. A. Loiseau, F. Willaime, N. Demoncy, G. Hug, H. Pascard, Phys. Rev. Lett. 76, 4737 (1996)
22. A. Seif, A. Boshra, M.J. Seif, Mol. Struct. 895, 82 (2009)
23. E. Bengu, L.D. Marks, Phys. Rev. Lett. 86, 2385 (2001)
24. H.J. Xiang, J.L. Yang, J.G. Hou, Q.S. Zhu, Phys. Rev. B 68, 035427 (2003)
25. A. Loiseau, F. Willaime, N. Demoncy, G. Hug, H. Pascard, Phys. Rev. Lett. 76, 4737 (1996)
26. R.S. Lee, J. Gavillet, M.L. Lamy de la Chapelle, A. Loiseau, J.L. Cochon, D. Pigache, J. Thibault, F. Willaime, Phys. Rev. B 64, 121405R (2001)
27. M. Menon, D. Srivastava, Chem. Phys. Lett. 307, 407 (1999)
28. X.J. Wu, J.L. Yang, J.G. Hou, Q.S. Zhu, Phys. Rev. B 69, 153411 (2004)
29. X.M. Li, W.Q. Tian, X.R. Huang, C.C. Sun, L. Jiang, Theochem 901, 103 (2009)
30. X.J. Wu, X.C. Zeng, J. Chem. Phys. 125, 044711 (2006)
31. X.J. Wu, J.L. Yang, X.C. Zeng, J. Chem. Phys. 125, 044704 (2006)
32. K.H. He, G. Zheng, G. Chen, M. Wan, G.F. Ji, Physica B 403, 4213 (2008)
33. J.X. Zhao, Y.H. Ding, Mater. Chem. Phys. 116, 21 (2009)
34. R.X. Wang, R.X. Zhu, D.J. Zhang, Chem. Phys. Lett. 467, 131 (2008)
35. K.L. Yao, Y. Min, Z.L. Liu, H.G. Cheng, S.C. Zhu, G.Y. Gao, Phys. Lett. A 372, 5609 (2008)
36. Z.W. Lu, S.M. Yao, G.R. Li, T.Y. Yan, X.P. Gao, Electrochim. Acta 53, 2369 (2008)
37. Y. Chen, C.L. Hu, J.Q. Li, G.X. Jia, Y.F. Zhang, Chem. Phys. Lett. 449, 149 (2007)
38. S.A. Shevlin, Z.X. Guo, Phys. Rev. B 76, 024104 (2007)
39. J. Zhang, K.P. Loh, J.W. Zheng, M.B. Sullivan, P. Wu, Phys. Rev. B 75, 245301 (2007)
40. R.J.C. Batista, M.S.C. Mazzoni, H. Chacham, Phys. Rev. B 75, 035417 (2007)
41. J. Li, G. Zhou, H.T. Liu, W.H. Duan, Chem. Phys. Lett. 426, 148 (2006)
42. O. Ponomarenko, M.W. Radny, P.V. Smith, Phys. Rev. B 74, 125421 (2006)
43. S.S. Han, J.K. Kang, H.M. Lee, A.C.T. van Duin, W.A.J. Goddard III, Chem. Phys. 123, 114704 (2005)
44. R.Z. Ma, Y. Bando, H.W. Zhu, T. Sato, C. Xu, D.H. Wu, J. Am. Chem. Soc. 124, 7672 (2002)
45. C.C. Tang, Y. Bando, X.X. Ding, S.R. Qi, D. Golberg, J. Am. Chem. Soc. 124, 14550 (2002)
46. R.Q. Wu, L. Liu, G.W. Peng, Y.P. Feng, Appl. Phys. Lett. 86, 122510 (2005)
47. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)
48. G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994)
49. G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996)
50. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
51. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5390 (1976)
52. W. Kohn, L. Sham, Phys. Rev. A 140, 1133 (1965)
53. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)
54. D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45, 566 (1980)
55. R. Hafner, D. Spiśak, R. Lorenz, J. Hafner, Phys. Rev. B 65, 184432 (2002)
56. J.P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
57. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
58. R. Saito, M. Fujita, G. Dresselhaus, M.S. Dresselhaus, Phys. Rev. B 46, 1804 (1992)
59. J.-X. Zhao, Y.-H. Ding, J. Phys. Chem. C 112, 2558 (2008)
60. D. Michael, P. Mingos, J. Organomet. Chem. 635, 1 (2001)