Density functional investigation of silver, palladium and silver–palladium small sized clusters
E. Carvajal ª, O. Hahn–Herrera ª, and E. Orgaz ª, b
ª Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, 04510, México, D.F. México.
b Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Avenida Politécnico Nacional 2508, Apartado Postal 14740, 07000, México, D.F., México.
Recibido el 21 de enero de 2009 ]]> Aceptado el 5 de noviembre de 2009
Abstract
We have investigated the geometrical and electronic properties of small sized Ag and Pd as well as bimetallic Ag–Pd clusters. By means of a pseudopotential scheme within density functional theory, we found the ground–state geometries and the spin multiplicity state for this family of metallic clusters. We computed the binding energy and the atom addition energy change for these family of clusters with two different density functionals. Ag and Pd cluster series exhibit a clear different behavior as a consequence of the atomic electronic structure. In particular we discuss the high symmetry silver clusters and the trends in the small sized bimetallic Ag–Pd systems.
Keywords: Silver; palladium and silver–palladium clusters; electronic structure.
Resumen
En este trabajo presentamos los resultados del estudio de la propiedades estructurales y electrónicas de cúmulos pequeños de Ag y Pd así como cumulo bimetálicos Ag–Pd. Haciendo uso de pseudopotenciales en un esquema basado en teoría de los funcionales de la densidad electrónica, determinamos las propiedades geométricas la multiplicidad de espín del estado fundamental para estos sistemas. Calculamos la energías de cohesión y la energía de adición de átomos para estas familias de cúmulos haciendo uso de dos distintos funcionales de la densidad. Las dos series de cumulos de Ag y Pd muestran claramente comportamientos distintos. En particular, discutimos los resultados de cúmulos de alta simetría y las tendencias en loas cúmulos bimetálicos Ag–Pd.
Descriptores: Plata; cúmulo de paladio y plata–paladio; estructura electrónica.
]]> PACS: 73.22.–f 61.46.Bc 75.75.+a
DESCARGAR ARTÍCULO EN FORMATO PDF
Acknowledgments
Financial support was provided by DGAPA–UNAM under grant number IN101106. We wish to thank the DGSCA–UNAM for granting us access to their supercomputing facility. E.C. would like to thank the DGAPA–UNAM for the PROFIP postdoctoral fellowship.
References
1. W.–H. Lin, C.–S. Hsiao, and H.–F. Chang, J. Membrane Science 322 (2008) 360. [ Links ]
2. N. Ozawa, N.B. Arboleda Jr., H. Nakanishi, and H. Kasai, Surface Science 602 (2008) 859 [ Links ]
3. O.M. Lovvik and S. Opalka, Surface Science 602 (2008) 2840. [ Links ]
4. Y. Wang and T.N. Truong, in press J. Phys. Chem. C 112 (2008) 13674. [ Links ]
5. J.W. de M. Carneiro and M.T. de M. Cruz, in press J. Phys. Chem. A 112 (2008) 8929. [ Links ]
6. Gaussian 03, Revision C.02, M.J. Frisch, et. al. Gaussian, Inc., (Wallingford CT, 2004). [ Links ]
7. P.J. Hay and W.R. Wadt, J. Chem. Phys. 82 (1985) 299. [ Links ]
8. J.P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54 (1996) 16533. [ Links ]
9. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78 (1997) 1396. [ Links ]
10. A. Ramirez–Solis, R. Poteau, A. Vela, and J.P. Daudey, J. Chem. Phys. 122 (2005) 164306. [ Links ]
11. A. Ramírez–Solís, R. Poteau, and J.P. Daudey, J. Chem. Phys. 124 (2006) 034307. [ Links ]
12. A. Ramírez–Solís, J. Chem. Phys. 126 (2007) 224105. [ Links ]
13. S. Zhao et. al., J. Chem. Phys. 124 (2006) 184102. [ Links ]
14. R. Ferrando, J. Jellinek, and R.L. Johnstons, Chem. Rev. 108 (2008) 845 [ Links ]
15. R.P. Gupta, Phys. Rev. B 23 (1981) 6265. [ Links ]
16. J. Zhao, Y. Luo, and G. Wang, Eur. Phys. J. D 14 (2001) 309 [ Links ]
17. M.N. Huda and A.K. Ray, Phys. Rev. A 67 (2003) 013201. [ Links ]
18. Y Wang and X.G. Gong, Eur. Phys. J.D, 34 (2005) 19. [ Links ]
19. M. Pereiro and D. Baldomir, Phys. Rev. A 75 (2007) 033202. [ Links ]
20. M. Pereiro, D. Baldomir, and J.E. Arias, Phys. Rev. A 75 (2007) 063204. [ Links ]
21. T.L. Haslett, K.A. Bosnick, and M. Moskovits, J. Chem. Phys. 108 (1998) 3453 [ Links ]
22. D. Alamanova, V.G. Grigoryan, and M. Springborg, J. Phys. Chem C. 111 (2007) 12577 [ Links ]
23. Y.–P Chiu, Ch.–M. Wei, and C.–S. Chang, Phys. Rev. B 78 (2008) 115402. [ Links ]
24. M. Yang, K.A. Jackson, and J. Jellinek, J. Chem. Phys. 125 (2006) 144308. [ Links ]
25. E.M. Fernandez, J.M. Soler, I.L. Garzón, and L.C. Balbás, Phys Rev B 70 (2004) 165403. [ Links ]
26. Y Sun, M. Zhang, and R. Fournier, Phys. Rev. B 77 (2008) 075435. [ Links ]
27. C.M. Chang and M.Y. Chou, Phys. Rev. Lett. 93 (2004) 133401. [ Links ]
28. B.V. Reddy, S.N. Khanna, and B.I. Dunlap, Phys. Rev. Lett. 70 (1993) 3323. [ Links ]
29. BOMD computations were carried out with the deMon2k code. A.M. Köster et. al., The deMon developers, Cinvestav, Mexico City, 2006. Nosé bath, NVT ensemble at 300K. The simulation time step was set to 1fs. [ Links ]
30. I. Efremenko and M. Sheintuch, Surf. Sci. 414 (1998) 148. [ Links ]
31. I. Efremenko and M. Sheintuch, J. of Molecular Catalysis A: Chemical 160 (2000) 445. [ Links ]
32. T. Futschek, M. Marsman, and J. Hafner, J. Phys.: Condens. Matter 17 (2005) 5927. [ Links ]
33. C. Luo et. al., Int. J. Quantum Chem. 107 (2007) 1632. [ Links ]
34. V. Kumar and Y Kawazoe, Phys. Rev. B 66 (2002) 144413. [ Links ]
35. C. Xiao, S. Kruger, T. Belling, M. Mayer, and N. Rosch, Int. J. Quantum Chem. 74 (1999) 405. [ Links ]
36. D. Dai and K. Balasubramanian, Chem. Phys. Lett. 310 (1999) 303. [ Links ]
37. J. Rogan et al., Phys. Rev B 72 (2005) 115421. [ Links ]
38. M. Moseler, H. Häkkinen, R.N. Barnett, and U. Landman, Phys. Rev Lett. 86 (2001) 2545. [ Links ]
39. M. José–Yacamán, M. Marín–Almazo, and J.A. Ascencio, J. of Molecular Catalysis A: Chemical 173 (2001) 61. [ Links ]
40. H. Zhang, D. Tian, and J. Zhao, J. Chem. Phys. 129 (2008) 114302l [ Links ]
]]>