Abstract

MOLINA, B; SOTO, J.R.  and  CALLES, A. DFT normal modes of vibration of the Au₂₀ cluster. Rev. mex. fis. [online]. 2008, vol.54, n.4, pp.314-318. ISSN 0035-001X.

The vibrational spectrum of the tetrahedral Au₂₀ 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.

Keywords : Au₂₀; metallic cluster; normal modes of vibration.

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