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Revista mexicana de física
versão impressa ISSN 0035-001X
Resumo
MOLINA, B; SOTO, J.R. e 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 Td group. The calculated vibrational frequencies were tabulated to be compared with experimental data when they became available.
Palavras-chave : Au20; metallic cluster; normal modes of vibration.