Theoretical investigation of endohedral complexes of Si and Ge with C 60 molecule

Physica B: Condensed Matter

Volumn 437, Issue , 2014, Pages 47-52

  Umran, Nibras Mossa ^a,b   Kumar, Ranjan ^a  

^a PANJAB UNIVERSITY   (India)

^b UNIVERSITY OF KERBALA   (Iraq)

Author keywords

Ab initio calculations; Binding energy; Electronic structure; Endohedral doping; Fullerene; Magnetic moment

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); CHARGE ANALYSIS; ELECTRONIC AND MAGNETIC PROPERTIES; ENDOHEDRAL COMPLEXES; ENDOHEDRAL DOPING; ENDOHEDRAL FULLERENE; THEORETICAL INVESTIGATIONS;

BINDING ENERGY; CALCULATIONS; ELECTRONIC STRUCTURE; FULLERENES; GERMANIUM; IONIZATION POTENTIAL; MAGNETIC MOMENTS; SILICON;

COMPLEXATION;

EID: 84891859523     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2013.12.039     Document Type: Article

References (46)

1. J.R. Heath, S.C. O'Brien, Q. Zhang, Y. Liu, R.F. Curl, H.W. Kroto, F.K. Tittel, and R.E. Smalley J. Am. Chem. Soc. 107 1985 7779
2. R. Tellgmann, N. Krawez, S.H. Li, I.V. Hertel, and E.E.B. Campbell Nature (Lond.) 382 1996 407
3. S. Nagao, T. Kurikawa, K. Miyajima, A. Nakajima, and K. Kaya J. Phys. Chem. A 102 1998 4495
4. G. Li, R.F. Sabirianov, J. Lu, X.C. Zeng, and W.N. Mei J. Chem. Phys. 128 2008 (074304(1-6)
5. R. Yamachika, M. Grobis, A. Wachowiak, and M.F. Crommie Science 304 2004 281
6. C.K. Yanga Appl. Phys. Lett. 92 2008 (033103(1-3)
7. L. Turker J. Mol. Struct. THEOCHEM 624 2003 233
8. P.A. Marcosa, J.A. Alonsob, M.J. Lopezb, and E.H. ndezc Compos. Sci. Technol. 63 2003 1499
9. M. Springborg, S. Satpathy, N. Malinowsky, U. Zimmermann, and T.P. Martin Phys. Rev. Lett. 77 1996 1127
10. T. Rachi, K. Tanigaki, R. Kumashiro, J. Winter, and H. Kuzmany Chem. Phys. Lett. 409 2005 48
11. A. San-Miguel, P. Keghelian, X. Blase, P. Melinon, A. Perez, J.P. Itie, A. Polian, E. Reny, C. Cros, and M. Pouchard Phys. Rev. Lett. 83 1999 5290
12. J.S. Tse, K. Uehara, R. Rousseau, A. Ker, and C.I. Ratcliffe Phys. Rev. Lett. 85 2000 114
13. J. Gryko, P.F. McMillan, R.F. Marzke, G.K. Ramachandran, D. Patton, S.K. Deb, and O.F. Sankey Phys. Rev. B: Condens. Matter 62 2000 R7707
14. H. Kawaji, H. Horie, S. Yamanaka, and M. Ishikawa Phys. Rev. Lett. 74 1995 1427
15. T. Kimura, T. Sugai, and H. Shinohara Chem. Phys. Lett. 256 1996 269
16. J.L. Fye, and M.F. Jarrold J. Phys. Chem. A 101 1997 1836
17. C. Ray, M. Pellarin, J.L. Lerme, J.L. Vialle, M. Broyer, X. Blase, P. Melinon, P. Keghelian, and A. Perez Phys. Rev. Lett. 80 1998 5365
18. M. Pellarin, C. Ray, J. Lerme, J.L. Vialle, M. Broyer, X. Blase, P. Keghelian, P. Melinon, and A. Perez J. Chem. Phys. 110 1999 6927
19. M. Pellarin, C. Ray, J. Lerme, J.L. Vialle, M. Broyer, X. Blase, P. Keghelian, P. Melinon, and A. Perez Eur. Phys. J 9 1999 49
20. N. Misra, A. Dwivedi, and A. Pandey Chin. J. Phys. 50 2012 64
21. M. Cui, M. Ge, J. Feng, H. Zhang, W. Tian, and C. Sun J. Mol. Struct. THEOCHEM 492 1999 241
22. J. Lu, W.N. Mei, X. Yi Gao, M. Zeng, G. Jing, R. Li, Z. Sabirianov, L. Gao, J. You, D. Xu, Yu, and H. Ye Chem. Phys. Lett. 425 2006 82
23. J. Lu, R.F. Sabirianov, W.N. Mei, C.G. Yi Gao, Duan, and X. Zeng J. Phys. Chem. B 110 2006 23637
24. W. Andreoni Nanostruct. Mater. 3 1993 293
25. M. Ibrahim, H. El-Has, and A.F. Jalbout Chin. J. Phys. 44 2006 432
26. K. Raghavachari, and C. Sosa Chem. Phys. Lett. 209 1993 223
27. S. Suzuki, H. Torisu, H. Kubota, T. Wakabayashi, H. Shiromaru, and Y. Achiba Int. J. Mass Spectrom. Ion Processes 138 1994 297
28. M. Ibrahim, and H. El-Haes Chin. J. Phys. 43 2005 915
29. J. Lu, Y. Zhou, S. Zhang, X. Zhang, and X. Zhao Chem. Phys. Lett. 343 2001 39
30. R. Guirado-Lopez Phys. Rev. B: Condens. Matter 65 2002 (165421(1-8)
31. M.M. Wu, X. Zhou, J. Zhou, Q. Sun, Q. Wang, and P. Jena J. Phys. Condens. Matter 22 2010 (275303(1-6)
32. P. Ordejon, E. Aratch, and J.M. Soler Phys. Rev. B: Condens. Matter 53 1996 (R1044 (1-4)
33. P. Ordejon Phys. Status Solidi B 217 1999 335
34. D. Sanchez-Potral, P. Ordejon, E. Aratch, and J.M. Soler Int. J. Quantum Chem. 65 1997 453
35. E. Aratch, D. Sanchez-Potral, P. Orejon, A. Garcia, and J.M. Soler Phys. Status Solidi B 215 1999 809
36. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
37. N. Troullier, and J.L. Martins Phys. Rev. B: Condens. Matter 43 1991 1993
38. L. Kleinman, and D.M. Bylander Phys. Rev. Lett 48 1982 1425
39. D.M. Bylander, and L. Kleinman Phys. Rev. B: Condens. Matter 41 1990 907
40. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
41. J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho Phys. Rev. B: Condens. Matter 64 2001 235111 (9pp)
42. K. Hedberg, L. Hedberg, D.S. Bethune, C.A. Brown, H.C. Dorn, R.D. Johnson, and M. de Vries Science 254 1991 410
43. M. Matsubara, C. Massobrio, and J.C. Parlebas Comput. Mater. Sci. 33 2005 237
44. X. Jing, N. Troullier, D. Dean, N. Binggeli, and J.R. Chelikowsky Phys. Rev. B: Condens. Matter 50 1994 12234
45. J. Zhao, X. Chen, Q. Sun, F. Liu, and G. Wang Phys. Lett. A 198 1995 243
46. D.S. Hao, J.R. Liu, W.G. Wu, and J.C. Yang Theor. Chem. Acc. 124 2009 431