First principles calculations of C70 fullerene nano-cage doped with transition metal atoms (Fe, Co)

Physica E: Low-Dimensional Systems and Nanostructures

Volumn 43, Issue 7, 2011, Pages 1351-1359

  Javan, M Bezi ^a   Tajabor, N ^a   Roknabadi, M Rezaee ^a   Behdani, M ^a  

^a FERDOWSI UNIVERSITY OF MASHHAD   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

C ATOMS; FE ATOMS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRY OPTIMIZATION; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; ORBITALS; POPULATION ANALYSIS; STABLE STRUCTURES; TOTAL ENERGY CALCULATION; TRANSITION METAL ATOMS;

ATOMS; BINDING ENERGY; CHARGE TRANSFER; COMPLEXATION; CURVE FITTING; DENSITY FUNCTIONAL THEORY; FULLERENES; ION EXCHANGE; MAGNETIC MOMENTS; MOLECULAR MODELING; MOLECULAR ORBITALS; POTENTIAL ENERGY; TRANSITION METALS;

COBALT COMPOUNDS;

EID: 79955846769     PISSN: 13869477     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physe.2011.03.005     Document Type: Article

References (29)

1. Y. Chai, T. Guo, C. Jin, R.E. Haufler, L.P.F. Chibante, J. Fure, L. Wang, J.M. Alford, and R.E. Smalley J. Phys. Chem. 95 1991 7564
2. R.D. Johnson, M.S. Devries, J. Salem, D.S. Bethune, and C.S. Yannoni Nature 355 1992 239
3. J.H. Weaver, Y. Chai, G.H. Kroll, C. Jin, T.R. Ohno, R.E. Haufler, T. Guo, J.M. Alford, J. Conceicao, L.P.F. Chibante, A. Jain, G. Palmer, and R.E. Smalley Chem. Phys. Lett. 190 1992 460
4. H. Shinohara, H. Sato, M. Ohkohchi, Y. Ando, T. Kodama, T. Shida, T. Kato, and Y. Saito Nature 357 1992 52
5. M. Takata, B. Umeda, E. Nishibori, M. Sakata, Y. Saitot, M. Ohno, and H. Shinohara Nature 377 1995 46
6. W. Sato, K. Sueki, K. Kikuchi, K. Kobayashi, S. Suzuki, Y. Achiba, H. Nakahara, Y. Ohkubo, F. Ambe, and K. Asai Phys. Rev. Lett. 80 1998 133
7. M. Saunders Science 271 1996 2693
8. L.M. Roth, Y. Huang, J.T. Schwedler, C.J. Cassady, D. Ben-Amotz, B. Kahr, and B.S. Freiser J. Am. Chem. Soc. 113 1991 6298
9. Y Huang, and B.S. Freiser J. Am. Chem. Soc. 113 1991 9418
10. S.W. McElvany J. Phys. Chem. 96 1992 4935
11. Y. Liang, Z. Shang, X. Xu, and X. Zaho J. Mol. Struct.: (Theochem.) 728 2005 225
12. C. Ray, M. Pellarin, J.L. Lermé, J.L. Vialle, M. Broyer, X. Blase, P. Mélinon, P. Kéghélian, and A. Perez Phys. Rev. Lett. 80 1998 5365
13. J.L. Fey, and M.F. Jarrold J. Phys. Chem. A 101 1997 1836
14. T. Ohtsuki, K. Ohno, K. Shiga, Y. Kawazoe, Y. Maruyama, and K. Masumoto J. Chem. Phys. 112 2000 2834
15. C.M. Tang, K.M. Deng, J.L. Yang, and X. Wang Chin J. Chem. 24 2006 1133
16. M.B. Javan, N. Tajabor, M. Behdani, and M. Rezaei-Roknabadi Physica B 405 2010 4937
17. S. Saito, and A. Oshiyama Phys. Rev. B 44 1991 11 532
18. Y. Ueno, and S. Saito Physica E 40 2007 258
19. I.M.L. Billas, W. Branz, N. Malinowski, F. Tast, M. Heinebrodt, T.P. Martin, C. Massobrio, M. Boero, and M. Parrinello Nanostruct. Mater. 12 1999 1071
20. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
21. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
22. T. Ozaki Phys. Rev. B 67 2003 155108
23. T. Ozaki, and H. Kino Phys. Rev. B 69 2004 195113
24. T. Ozaki, and H. Kino Phys. Rev. B 72 2005 045121
25. O.V. Pupysheva, A.A. Farajian, and B.I. Yakobson Nano Lett. 8 2008 767
26. K. Hedberg, L. Hedberg, D.S. Bethune, C.A. Brown, H.C. Dron, R.D. Johnson, and M. Devries Science 254 1991 410
27. A.V. Nikolaev, T.J.S. Dennis, K. Prassides, and A.K. Soper Chem. Phys. Lett. 223 1994 143
28. S.M. Lee, R.J. Nicholls, D. Nguyen-Manh, D.G. Pettifor, G.A.D. Briggs, S. Lazar, D.A. Pankhurst, and D.J.H. Cockayne Chem. Phys. Lett. 404 2005 206
29. J.A. Dean Langes Handbook of Chemistry 1999 McGraw-Hill New York