Quantum confinement and fullerenelike surface reconstructions in nanodiamonds

Physical Review Letters

Volumn 90, Issue 3, 2003, Pages

  Raty, Jean Yves ^a,b   Galli, Giulia ^a   Bostedt, C ^a   Van Buuren, Tony W ^a   Terminello, Louis J ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CARBON; COMPUTER SIMULATION; FULLERENES; GRADIENT METHODS; LIGHT ABSORPTION; LIGHT EMISSION; NANOSTRUCTURED MATERIALS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SURFACE PROPERTIES;

CARBON DIAMOND; DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; NANODIAMOND; OPTICAL GAP; QUANTUM CONFINEMENT; TIME-DEPENDENT LOCAL DENSITY APPROXIMATION; X RAY ABSORPTION;

DIAMONDS;

EID: 0037462942     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.90.037401     Document Type: Article

References (32)

1. P. Badziag, W. S. Verwoerd, W. P. Ellis, and N. R. Greiner, Nature (London) 343, 244 (1990).
2. R.S. Lewis, M. Tang, J.F. Wecker, E. Anders, and E. Steel, Nature (London) 326, 160 (1987).
3. R. S. Lewis, E. Anders, and B. T. Draine, Nature (London) 339, 117 (1989).
4. T. L. Daulton et al., Geochim. Cosmochim. Acta 60, 4853 (1996).
5. H. G. M. Hill, A. P. Jones, and L. B. d'Hendecourt, Astron. Astrophys. 336, L41 (1998).
6. N. R. Greiner, D. S. Phillips, J. D. Johnson, and A. F. Volk, Nature (London) 333, 440 (1989).
7. K. E. Spear, J. Am. Ceram. Soc. 72, 171 (1989).
8. Y. K. Chang et al., Phys. Rev. Lett. 82, 5377 (1999).
9. D. M. Gruen, MRS Bull. 26, 771 (2001).
10. W. L. Wilson, P. F. Szajowski, and L. E. Brus, Science 262, 1242 (1993)
11. J. R. Heath, J. J. Shiang, and A. P. Alivisatos, J. Chem. Phys. 101, 1607 (1994)
12. T. van Buuren, L. N. Dinh, L. L. Chase, W. J. Siekhaus, and L. J. Terminello, Phys. Rev. Lett. 80, 3803 (1998).
13. A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli, Phys. Rev. Lett. 88, 263 (2002).
14. S. Ogut, J. R. Chelikowsky, and S. G. Louie, Phys. Rev. Lett. 79, 1770 (1997)
15. F. Reboredo and A. Zunger, Phys. Rev. B 62, R2275 (2000).
16. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
17. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
18. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996). In our TDLDA calculations, the number, of empty states was taken 3 times as large as the number of occupied states for clusters smaller than 0.5 nm. For the largest clusters, the 600 lowest energy excitations were included. By varying the width of this energy window, we verified that the computed excitation spectra were converged up to at least 2.5 eV above the LUMO level.
19. Our DFT calculations were carried out using a first-principles molecular dynamics code, JEEP 1.8.0 (F. Gygi, JEEP 1.8.0, LLNL, 1999-2001). We used norm conserving nonlocal pseudopotentials of the Hamann type [17] and we used Car-Parrinello-type simulations [18] for structural relaxations.
20. D. R. Hamann, Phys. Rev. B 40, 2980 (1989).
21. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
22. The ABINIT code is a common project of the Universite Catholique de Louvain, Corning Incorporated, and other contributors (http://www.abinit.org).
23. I. Vasiliev, S. Ogut, and J. R. Chelikowsky, Phys. Rev. Lett. 86, 1813 (2001).
24. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001)
25. A. Williamson, R. Q. Hood, and J. C. Grossman, Phys. Rev. Lett. 87, 246406 (2001).
26. J. C. Grossman, M. Rohlfing, I. Mitas, S. G. Louie, and M. Cohen, Phys. Rev. Lett. 86, 472 (2001).
27. F. L. Coffman et al., Appl. Phys. Lett. 69, 568 (1996).
28. We performed constant number of particles, volume, and temperature Monte Carlo simulations using the potential from M. S. Tang, C. Z. Wang, C. T. Chan, and K. M. Ho, Phys. Rev. B 53, 979 (2001).
29. We tested the transferability of the TB parameters by performing two relaxations of the 1.4 nm particle, one using ab initio molecular dynamics and one using TB Monte Carlo. The final structures were the same, with only minor angular variations and a slightly larger curvature for the ab initio reconstructed surface.
30. L. Pizzagalli, G. Galli, J. E. Klepeis, and F. Gygi, Phys. Rev. B 63, 5324 (2001)
31. F. Reboredo et al. (to be published).
32. A. de Villa, G. Galli, A. Canning, and R. Car, Nature (London) 379, 523 (1996).