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M. F. D. T. Tokuhiro, D. Lahiri-Dey, S. Chattopadhay, J. Terry, J. Phys. Chem. B 107, 2966 (2003) 46. U. Kreibig, M. Quinten, in Clusters of Atoms and Molecules, vol. II, ed. by H. Haberland (Springer, Berlin, 1994), p. 321 47. N. E. Verykios, Surf. Sci. 197, 415 (1988) 48. H. Hodak, A. Henglein, M. V. Hartland, J. Phys. Chem. B 104, 11708 (2000) 49. P. P. Provencio, J. Am. Chem. Soc. 126, 6402 (2004) 50. -W. Han, Y. Kim, K. Kim, J. Colloid Interface Sci. 208, 272 (1998) 51. M. Valero Corral, P.
175, 215 (1986) 58. A. Gravil, H. Toulhoat, Surf. Sci. 430, 176 (1999) Chapter 2 Theoretical Background and Methodology In this chapter the different approaches followed in order to model metal nanoparticles are described. e. the Gupta potential) to ab initio methods such as density functional theory (DFT) is explained. An introduction to different global optimization techniques, for the exploration of the nanoparticle potential energy surface, as well as a combined Gupta-DFT approach is also given.
Luo, T. -W. Yi, S. W. Goodman, J. Phys. Chem. B 109, 23517 (2005) 42. J. Mejia-Rosales, C. Fernandez-Navarro, E. A. F. Allard, M. José-Yacamán, J. Phys. Chem. C 111, 1256 (2007) 43. M. J. Mejia-Rosales, E. Pérez-Tijerina, J. Mater. Chem. 17, 1035 (2007) 44. M. Treguer, C. de Cointet, S. Remita, M. Khatouri, M. Mostafavi, J. Amblard, J. Belloni, J. Phys. Chem. B 102, 4310 (1998) 45. M. F. D. T. Tokuhiro, D. Lahiri-Dey, S. Chattopadhay, J. Terry, J. Phys. Chem. B 107, 2966 (2003) 46. U. Kreibig, M.