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Revista mexicana de física
Print version ISSN 0035-001X
Rev. mex. fis. vol.55 n.6 México Dec. 2009
Investigación
Density functional investigation of silver, palladium and silverpalladium small sized clusters
E. Carvajal ª, O. HahnHerrera 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 AgPd clusters. By means of a pseudopotential scheme within density functional theory, we found the groundstate 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 AgPd systems.
Keywords: Silver; palladium and silverpalladium 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 AgPd. 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 AgPd.
Descriptores: Plata; cúmulo de paladio y platapaladio; estructura electrónica.
PACS: 73.22.f 61.46.Bc 75.75.+a
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Acknowledgments
Financial support was provided by DGAPAUNAM under grant number IN101106. We wish to thank the DGSCAUNAM for granting us access to their supercomputing facility. E.C. would like to thank the DGAPAUNAM for the PROFIP postdoctoral fellowship.
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