Energetics of the formation of dimers and solids of boron nitride fullerenes

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 8, 2002, Pages 854061-854065

  Alexandre, Simone S ^a   Nunes, R W ^a   Chacham, H ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BORON; DIMER; FULLERENE DERIVATIVE;

ARTICLE; CALCULATION; COVALENT BOND; DENSITY; ENERGY TRANSFER; STOICHIOMETRY;

EID: 0037104410     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.085406     Document Type: Article

References (54)

1. H.W. Kroto, J.R. Heath, S.C. O'Brien, R.F. Curl, and R.E. Smalley, Nature (London) 318, 162 (1985).
2. M. Dresselhaus, G. Dresselhaus, and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes (Academic Press, San Diego, 1996).
3. N.G. Chopra, R.J. Luyken, K. Cherrey, V.H. Crespi, M.L. Cohen, S. Louie, and A. Zett, Science 269, 966 (1985).
4. Y. Saito and M. Maida, J. Phys. Chem. A 103, 1291 (1999).
5. K. Suenaga, C. Colliex, N. Demoncy, A. Loiseau, H. Pascard, and F. Willaime, Science 278, 653 (1997).
6. K. Suenaga, F. Williame, A. Loiseau, and C. Colliex, Appl. Phys. A: Mater. Sci. Process. 68, 301 (1999).
7. T. Oku, T. Hirano, M. Kuno, T. Kusunose, K. Niihara, and K. Suganuma, Mater. Sci. Eng., B 74, 206 (2000);
8. T. Oku and K. Suganuma, Diamond Relat. Mater. 10, 1205 (2001).
9. D. Golberg, Y. Bando, K. Kurashima, and T. Sasaki, Appl. Phys. Lett. 72, 2208 (1998).
10. D. Yu et al., Appl. Phys. Lett. 72, 1966 (1998).
11. R.S. Lee, J. Gavillet, M. Lamy de la Chapelle, A. Loiseau, J.-L. Cochon, D. Pigache, J. Thibault, and F. Willaime, Phys. Rev. B 64, 121405 (2001).
12. W. Han, Y. Bando, K. Kurashima, and T. Sato, Appl. Phys. Lett. 73, 3085 (1998).
13. D. Golberg, W. Han, Y. Bando, L. Bourgeois, K. Kurashima, and T. Sato, J. Appl. Phys. 86, 2364 (1999).
14. Y. Chen, L.T. Chadderton, J.F. Gerald, and J.S. Williams, Appl. Phys. Lett. 74, 2960 (1999).
15. F. Banhart, M. Zwanger, and H.-J. Muhr, Chem. Phys. Lett. 231, 98 (1994).
16. Stéphan, Y. Bando, A. Loiseau, F. Willaime, N. Shramchenko, T. Tamiya, and T. Sato, Appl. Phys. A: Mater. Sci. Process. 67, 107 (1998).
17. D. Golberg, Y. Bando, O. Stéphan, and K. Kurashima, Appl. Phys. Lett. 73, 2441 (1998).
18. E. Bengu and L.D. Marks, Phys. Rev. Lett. 86, 2385 (2001).
19. F. Jensen and H. Toftlund, Chem. Phys. Lett. 201, 89 (1993).
20. G. Seifert, P.W. Fowler, D. Mitchell, D. Porezag, and Th. Frauenheim, Chem. Phys. Lett. 268, 352 (1997).
21. S.S. Alexandre, M.S.C. Mazzoni, and H. Chacham, Appl. Phys. Lett. 75, 61 (1999).
22. P.W. Fowler, K.M. Rogers, G. Seifert, M. Terrones, and H. Terrones, Chem. Phys. Lett. 299, 359 (1994).
23. S.S. Alexandre, H. Chacham, and R.W. Nunes, Phys. Rev. B 63, 045402 (2001).
24. n fullerenes are considered in the present work.
25. W. Kohn and L.J. Sham, Phys. Rev. 140, A 1133 (1965).
26. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
27. N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991).
28. L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
29. The calculations were performed using the SIESTA program.
30. p. Ordejón, E. Artacho, and J.M. Soler, Phys. Rev. B 53, R10441 (1996).
31. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J.M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
32. M. S.C. Mazzoni, H. Chacham, P. Ordejon, D. Sanchez-Portal, J.M. Soler, and E. Artacho, Phys. Rev. B 60, R2208 (1999).
33. M.S.C. Mazzoni and H. Chacham, Phys. Rev. B 61, 7312 (2000); M.S.C. Mazzoni and H. Chacham, Appl. Phys. Lett. 76, 1561 (2000).
34. M.S.C. Mazzoni and H. Chacham, Phys. Rev. B 61, 7312 (2000); M.S.C. Mazzoni and H. Chacham, Appl. Phys. Lett. 76, 1561 (2000).
35. H. Chacham and L. Kleinman, Phys. Rev. Lett. 85, 4904 (2000).
36. W. Orellana and H. Chacham, Phys. Rev. B 63, 125205 (2001).
37. O.F. Sankey and D.J. Niklewski, Phys. Rev. B 40, 3979 (1989).
38. X. Blase, A. Rubio, S.G. Louie, and M.L. Cohen, Phys. Rev. B 51, 6868 (1995).
39. W. Orellana and H. Chacham, Phys. Rev. B 63, 125205 (2001).
40. Q. Li et al., Diamond Relat. Mater. 10, 1886 (2001); C. Collazo-Davila, ibid. 88, 1091 (1999).
41. Q. Li et al., Diamond Relat. Mater. 10, 1886 (2001); C. Collazo-Davila, ibid. 88, 1091 (1999).
42. T. Guo et al., Science 257, 1661 (1992); D.M. Bylander and L. Kleinman, Phys. Rev. B 47, 10 967 (1993).
43. T. Guo et al., Science 257, 1661 (1992); D.M. Bylander and L. Kleinman, Phys. Rev. B 47, 10 967 (1993).
44. P.G. Collins et al., Phys. Rev. Lett. 82, 165 (1999); M. Menon and E. Richter, Phys. Rev. B 60, 13 322 (1999).
45. P.G. Collins et al., Phys. Rev. Lett. 82, 165 (1999); M. Menon and E. Richter, Phys. Rev. B 60, 13 322 (1999).
46. C. Piskot, J. Yarger, and A. Zettl, Nature (London) 393, 771 (1998).
47. A. Catellani, M. Posternak, A. Baldereschi, and A.J. Freeman, Phys. Rev. B 36, 6105 (1987).
48. X. Blase, A. Rubio, S.G. Loiue, and M.L. Cohen, Europhys. Lett. 28, 335 (1994).
49. A. Rubio, J.L. Corkill, and M.L. Cohen, Phys. Rev. B 49, 5081 (1994).
50. M.P. Surh, S.G. Louie, and M.L. Cohen, Phys. Rev. B 43, 9126 (1991).
51. E. Burgos, E. Halac, R. Weht, H. Bonadeo, E. Artacho, and P. Ordejón, Phys. Rev. Lett. 85, 2328 (2000).
52. J. P. Hirth and J. Lothe, Theory of Dislocations (Wiley, New York, 1962), p. 531, and references therein.
53. M. Grimsdich, E.S. Zouboulis, and A. Pollan, J. Appl. Phys. 76, 832 (1994).
54. V.L. Solozhenko, G. Will, and F. Elf, Solid State Commun. 96, 1 (1995).