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Revista mexicana de física
Print version ISSN 0035-001X
Rev. mex. fis. vol.54 n.4 México Aug. 2008
Investigación
DFT normal modes of vibration of the Au20 cluster
B. Molina, J.R. Soto, and A. Calles
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70646, 04510 México D.F., México. Members of UNAM Nanotechnology Project (PUNTA).
Recibido el 7 de mayo de 2008
Aceptado el 23 de mayo de 2008
Abstract
The vibrational spectrum of the tetrahedral Au20 cluster was calculated using density functional theory (DFT) with two different approximations: the hybridB3LYP and GGABP86. The normal modes of vibration obtained were classified according to the irreducible representations of the Td group. The calculated vibrational frequencies were tabulated to be compared with experimental data when they became available.
Keywords: Au20; metallic cluster; normal modes of vibration.
Resumen
El espectro vibracional del cúmulo tetraédrico Au20 fue calculado mediante la teoría del funcional de la densidad (DFT) dentro de dos aproximaciones diferentes: la híbrida B3LYP y la GGABP86. Los modos normales de vibración obtenidos fueron clasificados de acuerdo a las representaciones irreducibles del grupo Td. Las frecuencias vibracionales calculadas fueron tabuladas para su comparación con datos experimentales cuando estén disponibles.
Descriptores: Au20; cúmulos metálicos; modos normales de vibración.
FACS: 71.15.Md;33.20.Sl;61.46.Bc
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Acknowledgments
We are grateful for the computer facilities of Dirección General de Servicios de Cómputo Académico and the Nanotechnology project (PUNTA) of the Universidad Nacional Autónoma de México and B. Molina acknowledge the support of Dirección General de Asuntos del Personal Académico, UNAM.
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