Stability, geometry, and electronic structure of the boron nitride B36N36 fullerene

Applied Physics Letters

Volumn 75, Issue 1, 1999, Pages 61-63

  Alexandre, Simone S ^a   Mazzoni, Mário S C ^a   Chacham, Hélio ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BORON COMPOUNDS; ELECTRON BEAMS; ELECTRONIC STRUCTURE; ENERGY GAP; MOLECULAR STRUCTURE; NANOTUBES;

BORON NITRIDE FULLERENES;

FULLERENES;

EID: 0032613643     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.124277     Document Type: Article

References (26)

1. M. Dresselhaus, G. Dresselhaus, and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes (Academic, San Diego, 1996).
2. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
3. S. Iijima, Nature (London) 354, 56 (1991).
4. N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie, and A. Zettl, Science 269, 966 (1995).
5. A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B 49, 5081 (1994).
6. X. Blase, A. Rubio, S. G. Louie, and M. L. Cohen, Europhys. Lett. 28, 335 (1994).
7. N. Hamada, S. Sawada, and A. Oshiyama, Phys. Rev. Lett. 68, 1579 (1992).
8. F. Jensen and H. Toftlund, Chem. Phys. Lett. 201, 89 (1993).
9. X. Blase, A. De Vita, J.-C. Charlier, and R. Car, Phys. Rev. Lett. 80, 1666 (1998).
10. G. Seifert, P. W. Fowler, D. Mitchell, D. Porezag, and Th. Frauenheim, Chem. Phys. Lett. 268, 352 (1997).
11. D. Golberg, Y. Bando, K. Kurashima, and T. Sasaki, Appl. Phys. Lett. 72, 2108 (1998).
12. O. Stéphan, Y. Bando, A. Loiseau, F. Willaime, N. Shramchenko, T. Tamiya, and T. Sato, Appl. Phys. A: Mater. Sci. Process. 67, 107 (1998).
13. D. Golberg, Y. Bando, O. Stéphan, and K. Kurashima, Appl. Phys. Lett. 73, 2441 (1998).
14. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
15. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
16. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
17. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
18. The calculations were performed using the SIESTA program described in Ref. 20. It builds the DFT self-consistent Hamiltonian in order-N operations.
19. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996).
20. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
21. O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989).
22. This single energy-shift parameter defines the ranges of all the orbitals in a balanced way. In this case it amounts to: 4.52 and 5.52 for the s and p orbitals of C, respectively, 5.20 for the s orbital of H, 5.29 and 6.46 for s and p orbitals of B, and 3.97 and 4.85 for the s and p orbitals of N, all of them in atomic units.
23. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler (unpublished).
24. 2) towards the nucleus. The matching radius is chosen so that the split orbital carries 15% of the norm of the original one.
25. H. Kietzmann, R. Rochow, G. Gantefor, W. Eberhardt, K. Vietze, G. Seifert, and P. W. Fowler, Phys. Rev. Lett. 81, 5378 (1998).
26. M. Terrones, W. K. Hsu, H. Terrones, J. P. Zhang, S. Ramos, J. P. Hare, R. Castillo, K. Prassides, A. K. Cheetham, H. W. Kroto, and D. R. M. Walton, Chem. Phys. Lett. 259, 568 (1996).