DFT normal modes of vibration of the Au$_{20}$ cluster

Authors

  • B. Molina
  • J.R. Soto
  • A. Calles

Keywords:

Au, metallic cluster, normal modes of vibration

Abstract

The vibrational spectrum of the tetrahedral Au$_{20}$ cluster was calculated using density functional theory (DFT) with two different approximations: the hybrid-B3LYP and GGA-BP86. The normal modes of vibration obtained were classified according to the irreducible representations of the T$_d$ group. The calculated vibrational frequencies were tabulated to be compared with experimental data when they became available.

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Published

2008-01-01

How to Cite

[1]
B. Molina, J. Soto, and A. Calles, “DFT normal modes of vibration of the Au$_{20}$ cluster”, Rev. Mex. Fís., vol. 54, no. 4, pp. 314–0, Jan. 2008.

Issue

Vol. 54 No. 4 (2008): Revista Mexicana de Física.

Section

Articles

License

Authors retain copyright and grant the Revista Mexicana de Física right of first publication with the work simultaneously licensed under a CC BY-NC-ND 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.