A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters
DOI:
https://doi.org/10.29356/jmcs.v50i1.1298Keywords:
Active sites, silver, pseudopotentials, electronic unit cellAbstract
Abstract. A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on silver surfaces with (100) orientation and modeled as finite clusters is reported. From Hartree-Fock and Density Functional Theory calculations with the
LANL1MB and LANL2DZ basis set, we found that the electrophilic active sites are extended and they are formed by a group of atoms. The nucleophilic active sites were located on hollow positions. The numbers of electrophilic and nucleophilic active sites were 1.86X1014 and 5.98X1014 active sites cm-2 respectively.
Resumen. Se reporta un estudio teórico cuántico de la distribución de sitios activos electrofílicos y nucleofílicos sobre superficies de plata con orientación (100) modeladas con cúmulos de tamaño finito. A partir de cálculos Hartree-Fock y de la Teoría de los Funcionales de la Densidad con las bases LANL1MB y LANL2DZ encontramos que los sitios electrofílicos son extendidos y formados por un grupo de átomos. Los sitios nucleofílicos se localizaron en posiciones en el hueco. El número de sitios electrofílicos y nucleofílicos fueron 1.86X1014 y 5.98X1014 sitios-activos cm-2 respectivamente.
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9. Altieri, S.; Tjeng, L. H.; Voogt, F. C.; Hibma, T.; Rogojanu, O.; Sawatzky, G. A. Phys. Rev. B. 2002, 66, 155432.
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21. Zurita Rubio, J.; Illas F. Electrochim. Acta 1995, 41, 2275
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25. Kittel, C. Introducción a la Física del Estado Sólido, Reverte, Barcelona, 1976.
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33. Lide, D. R. Ed. CRC Handbook of Chemistry and Physics 74th ed.; CRC Press: Boca Raton, Florida, 1993.
34. Kim, Y. D.; Wei, T.; Wendt, S.; Goodman, D. W. Langmuir 2003, 19, 7929.
35. Hansson, G. V.; Flodström, S .A. Phys. Rev. B 1978, 17, 473.
36. Dweydari, A. W.; Mee, C.H. B. Phys Status Solid. 1975, 27, 223.
37. Michelson, H.B. J. Appl. Phys 1977, 48, 4729.
38. Abid, J. P.; Girault, H. H.; Brevet, P. F. Chem. Commun. 2001, 9, 829.
39. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. J. Phys. Chem. B 2002, 106, 9839
40. Methfessel, M.; Hennig, D.; Scheffler, M. Phys. Rev. B 1992, 46, 4816.
41. Yu, B. D.; Scheffler, M. Phys. Rev. B 1997, 55, 13916.
42. Yu, B. D.; Scheffler, M. Phys. Rev. B 1997, 56, R15569.
43. Boisvert, G.; Lewis, L. J.; Puska, M. J.; Nieminen, R. M. Phys. Rev. B 1995, 52, 9078.
44. Ignaczak, A. J. Electroanal. Chem. 2000, 480, 209.
45. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
46. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
47. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
48. Yang, W.; Parr, R. G.; Pucci, R. J. Chem. Phys. 1984, 81, 2862.
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50. Wandlowski, Th.; Wang, J. X.; Ocko, B. M. J. Electroanal. Chem. 2001, 500, 418.
51. Wang, S.; Rikvold, P.A. Phys. Rev. B 2002, 65, 155406.
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