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Tight Binding Simulations of Disordered Systems

Published online by Cambridge University Press:  10 February 2011

V. Rosato and
M. Celino
V. Rosato
Affiliation:
ENEA, “Casaccia” Research Centre, High Performance Computing and Networking Project, SP59 P.O. Box 2400, 00100 ROMA A.D. (Italy)
M. Celino
Affiliation:
ENEA, “Casaccia” Research Centre, High Performance Computing and Networking Project, SP59 P.O. Box 2400, 00100 ROMA A.D. (Italy)
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Abstract

Carbon allotropy allows the formation of a large variety of disordered structures whose properties depend on the density and on the preparation technique. Computer simulations, based on quantum mechanics, can reproduce the essential features of these systems. We first assess the reliability of the amorphous carbon structures generated by molecular dynamics simulations based on a semi-empirical Tight Binding hamiltonian. Then we attempt to understand of the path followed by diamond to reach the amorphous phase via a direct crystalline-to-amorphous transformation. Results concern the large variety of structures which can be obtained and a general adequacy of the semi-empirical Tight Binding hamiltonian to reproduce the essential features of amorphous carbon structure. Moreover, it is shown that the process of direct transformation from the crystalline into the amorphous phase occurs continuously. The formation of three-fold coordinated sites is not followed by an immediate site re-hybridization. When this process takes place, a large strain sites associated with the mis-coordinated sites is released.

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References

REFERENCES

1. Galii, G., Martin, R.M., Car, R. and Parrinello, M., Phys. Rev. Lett. 62, 555 (1989).Google Scholar
2. Wang, C.Z., Ho, K.M., Chan, C.T., Phys. Rev. Lett. 70, 611 (1993).Google Scholar
3. Drabold, D.A., Fedders, P.A., Stumm, P., Phys. Rev.B 49, 16415 (1994).Google Scholar
4. Wang, C.Z., Ho, K.M., Phys. Rev. B. 50, 12429 (1994).Google Scholar
5. Frauenheim, Th., Blaudeck, P., Stephan, U. and Jungnickel, G., Phys. Rev. B 48 4823 (1993).Google Scholar
6. Marks, N.A., McKenzie, D.R., Pailthorpe, B.A., Bernasconi, M. and Parrinello, M., Phys. Rev. Lett. 76, 768 (1996).Google Scholar
7. Marks, N.A., McKenzie, D.R., Pailthorpe, B.A., Bernasconi, M. and Parrinello, M., Phys. Rev. B 54, 9703 (1996).Google Scholar
8. Rosato, V., Celino, M. and Colombo, L., Comp. Mat. Sci. in pressGoogle Scholar
9. Tersoff, J., Phys. Rev. B 37, 6991 (1988).Google Scholar
10. Lascovich, J.C., Santoni, A., Rosato, V., submitted to Phys. Rev. B.Google Scholar
11. Li, F., Lannin, J.S., Phys. Rev. Lett. 65, 1905 (1990).Google Scholar
12. Gaskell, P.H., Saeed, A., Chieux, P., McKenzie, D.R., Phys. Rev. Lett. 67, 1286 (1991).Google Scholar
13. Gilkes, K.W., Gaskell, P.H. and Robertson, J., Phys. Rev. B 51, 12303 (1995).Google Scholar
14. Xu, C.H., Wang, C.Z., Chan, C.T. and Ho, K.M., J. Phys. Cond. Matter 4, 6047 (1992).Google Scholar
15. Colombo, L. in: Annual Review of Computational Physics IV, edited by Stauffer, D. (World Scientific, Singapore, 1996) p. 147.Google Scholar
16. Kwon, I., Biswas, R., Wang, C.Z., Ho, K.M., Soukoulis, C.M., Phys. Rev. B 49, 7242 (1994).Google Scholar
17. Limoge, Y., Barbu, A., Phys. Rev. B 30, 2212 (1984).Google Scholar
18. Colombo, L., Maric, D., Europhys. Lett. 29, 623 (1995).Google Scholar
19. Massobrio, C., Pontikis, V. and Martin, G., Phys. Rev. Lett. 62, 1142 (1989).Google Scholar
20. Massobrio, C. and Rosato, V., Solid State Phenomena 23&24, 147 (1992).Google Scholar
21. McGreevy, R.L. and Putsztai, L., Mol. Sim. 1, 359 (1988).Google Scholar
22. Walters, J.K. and Newport, R.J., Phys. Rev. B 53, 2405 (1996).Google Scholar
23. Walters, J.K., Gilkes, K.W.R., Wicks, J.D. and Newport, R.J., J. Phys.: Condens. Matter 9, L457 (1997)Google Scholar
24. Rosato, V., Lascovich, J. C., Santoni, A., Colombo, L., accepted for publication on J. Non Cryst. Sol.Google Scholar
25. Tauc, J. in Amorphous and Liquid Semiconductors, edited by Tauc, J. (Plenum, London 1974) p. 176 Google Scholar
26. Robertson, J., Phil. Mag. B 76, 335 (1997).Google Scholar
27. Robertson, J., Phil. Mag. B 66, 199 (1992).Google Scholar
28. Bernholc, J., Antonelli, A., Del Sole, T.M., Bar-Yam, Y., Pantelides, S.T., Phys. Rev. Lett. 61, 2689 (1988).Google Scholar
29. Egami, T., Maeda, K., Vitek, V., Phil. Mag. A 41, 883 (1980).Google Scholar