Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface

Journal of Chemical Physics

Volumn 123, Issue 24, 2005, Pages

  Hernández, N Cruz ^a   Sanz, Javier Fdez ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOM FORCE FIELD; INTERACTION ENERGY; METAL CLUSTERS;

AGGLOMERATION; BOUNDARY CONDITIONS; COMPUTER SIMULATION; EPITAXIAL GROWTH; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; PROBABILITY DENSITY FUNCTION; TITANIUM NITRIDE;

GOLD;

EID: 29744450924     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2140702     Document Type: Article

References (29)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
2. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
3. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
4. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Claredon, Oxford 1987).
5. N. C. Hernández and J. F. Sanz, Comput. Mater. Sci. (in press).
6. N. C. Hernández and J. F. Sanz, J. Phys. Chem. B 105, 12111 (2001).
7. M. Wittmer, J. Vac. Sci. Technol. A 3, 1797 (1985).
8. L. E. Toth, Transition Metal Carbides and Nitrides (Academic, New York, 1971).
9. S. Tsubota, M. Haruta, T. Kobayashi, A. Ueda, Y. Nakahara, and G. Poncelet Preparation of Catalysts V (Elsevier, New York, 1991), p. 695.
10. M. A. Centeno and M. J. Lloret, Mater. Sci. Forum 383, 111 (2002).
11. M. Marlo and V. Milman, Phys. Rev. B 62, 2899 (2000).
12. J.-Q. Li, Y.-F. Zhang, S.-C. Xiang, and Y.-N. Chiu, J. Mol. Struct.: THEOCHEM 530, 209 (2000).
13. N. C. Hernández, J. Graciani, and J. F. Sanz, Surf. Sci. 541, 217 (2003).
14. C. V. Ciobanu, D. T. Tambe, and V. B. Shenoy, Surf. Sci. 582, 145 (2005).
15. L. I. Johansson, Surf. Sci. Rep. 21, 177 (1995).
16. N. C. Hernández and J. F. Sanz, Mater. Sci. Forum 383, 177 (2002).
17. P. Ewald, Ann. Phys. (N.Y.) 64, 253 (1921).
18. G. Kresse and J. Hafner, Phys. Rev. B 47, R558 (1993).
19. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996).
20. J. Perdew, J. Chevary, S. Vosko, K. Jackson, M. Pederson, D. Singh, and D. Fiolhais, Phys. Rev. B 46, 6671 (1992).
21. R. B. Gomes, F. Illas, N. C. Hernández, A. Márquez, and J. F. Sanz, Phys. Rev. B 65, 125414 (2002).
22. W. Smith and T. R. Forester, J. Mol. Graphics 14, 136 (1996).
23. N. Schoenberg, Acta Chem. Scand. 8, 213 (1954).
24. L. Verlet, Phys. Rev. 159, 98 (1967).
25. S. Giorgio, C. Chapon, C. R. Henry, G. Nihoul, and J. M. Penisson, Philos. Mag. A 64, 87 (1991).
26. T. Kizuka, T. Kachi, and N. Tanaka, Z. Phys. D: At., Mol. Clusters 26, S58 (1993).
27. T. Kizuka and N. Tanaka, Phys. Rev. B 56, R10079 (1997).
28. B. Pauwels, G. Van Tendeloo, W. Bouwen, L. Theil Kuhn, P. Lievens, H. Lei, and M. Hou, Phys. Rev. B 62, 10383 (2000).
29. A. Maeland and T. B. Flanagan, Can. J. Phys. 42, 2364 (1964).