12 December 2006 Spectroscopy of Aun, Au20O and Au20O2 gold cluster: structure identification from IR spectrum
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Proceedings Volume 6580, 15th Symposium on High-Resolution Molecular Spectroscopy; 658003 (2006) https://doi.org/10.1117/12.724766
Event: 15th Symposium on High-Resolution Molecular Spectroscopy, 2006, Nizhny Novgorod, Russian Federation
Abstract
Here we report a systematic theoretical investigation of the vibrational spectra of bare gold clusters Aun (from n=3 to n=20) and oxidized gold clusters Au200, Au2002. Density Functional Theory (DFT) and SBK basis set (for the effective core potential with relativistic correction) was used to calculate the structure and vibrational frequencies of gold clusters. A weak correlation between pattern of Aun spectrum (10-200 cm-1 range) and their structure was found. Calculated IR spectra of Au200 and Au2002 complexes are strong depend from the their structure and types of 0-Au bonds and can be used for the identification of the structures of oxidized gold clusters.
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Dariya A. Pichugina, Dariya A. Pichugina, Nikolai E. Kuz'menko, Nikolai E. Kuz'menko, Alexander F. Shestakov, Alexander F. Shestakov, } "Spectroscopy of Aun, Au20O and Au20O2 gold cluster: structure identification from IR spectrum", Proc. SPIE 6580, 15th Symposium on High-Resolution Molecular Spectroscopy, 658003 (12 December 2006); doi: 10.1117/12.724766; https://doi.org/10.1117/12.724766
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