Spontaneous formation and stability of small GaP fullerenes

Physical Review Letters

Volumn 85, Issue 21, 2000, Pages 4554-4557

  Tozzini, V ^a   Buda, F ^b   Fasolino, A ^c  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; ELECTRONIC PROPERTIES; ENERGY GAP; GALLIUM COMPOUNDS; IONIZATION; MOLECULAR DYNAMICS;

HETEROFULLERENES; MOLECULAR ORBITALS;

FULLERENES;

EID: 0034319740     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.4554     Document Type: Article

References (27)

1. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
2. S. Iijima, Nature (London) 354, 56 (1991).
3. D. Goldberg, Y. Bando, O. Stéphan, and K. Kurashima, Appl. Phys. Lett. 73, 2441 (1998).
4. P. A. Parilla, A. C. Dillon, K. M. Jones, G. Riker, D. L. Schulz, D. S. Ginley and M. J. Heben, Nature (London) 397, 114 (1999).
5. G. Seifert, P. W. Fowler, D. Mitchell, D. Porezag, and T. H. Frauenheim, Chem. Phys. Lett. 268, 352 (1997).
6. F. Jensen and H. Toftlund, Chem. Phys. Lett. 201, 89 (1993).
7. X. Blase, A. De Vita, J.-C. Charlier, and R. Car, Phys. Rev. Lett. 80, 1666 (1998).
8. M-L. Sun, Z. Slanina, and S-. L. Lee, Chem. Phys. Lett. 233, 279 (1995).
9. S. S. Alexandre, M. S. C. Mazzoni, and H. Chacham, Appl. Phys. Lett. 75, 61 (1999).
10. P. W. Fowler, K. M. Rogers, G. Seifert, M. Terrones, and H. Terrones, Chem. Phys. Lett. 299, 359 (1999).
11. M. Côté, M. L. Cohen, and D. J. Chadi, Phys. Rev. B 58, R4277 (1998).
12. G. Seifert and E. Hernández, Chem. Phys. Lett. 318, 355 (2000).
13. S. M. Lee, Y. H. Lee, Y. G. Hwang, J. Elsner, D. Porezag, and T. Frauenheim, Phys. Rev. B 60, 7788 (1999).
14. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
15. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
16. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
17. G. Ortiz, Phys. Rev. B 45, 11 328 (1992).
18. X. Gonze, R. Stumpf, and M. Scheffler, Phys. Rev. B 44, 8503 (1991).
19. F. Tassone, F. Mauri, and R. Car, Phys. Rev. B 50, 10561 (1994).
20. F. Buda and A. Fasolino, Phys. Rev. B 60, 6131 (1999).
21. In Ref. [20] we have noted that also III-V clusters included in sodalite show the tendency to organize in hollow shells of cations and anions.
22. 13 cluster with 149 electrons has one unpaired electron in the uppermost occupied state. Just below this state, the electronic structure presents one 3-fold and one 1-fold degenerate state. Interestingly, the 28-atom cage forms spontaneously whenever we have completely filled states, namely, for 148, 142, and 140 electrons, which would describe an ionized bulklike fragment.
23. W. Andreoni, Phys. Rev. B 45, 4203 (1992).
24. F. Buda and A. Fasolino, Phys. Rev. B 52, 5851 (1995).
25. H. Kietzmann, R. Rochow, G. Ganteför, W. Eberhardt, K. Vietze, G. Seifert, and P. W. Fowler, Phys. Rev. Lett. 81, 5378 (1998).
26. D. van Heijnsbergen, G. von Helden, M. A. Duncan, A. J. A. van Roij, and G. Meijer, Phys. Rev. Lett. 83, 4983 (1999).
27. p-p are close to the experimental bond energies, 1.17 eV and 2.08 eV for Ga and P, respectively, given in J. Emsley, The Elements (Oxford University Press, New York, 1989).