Spectroscopy of Aun, Au20O and Au20O2 gold cluster: structure identification from IR spectrum

Dariya A. Pichugina; Nikolai E. Kuz'menko; Alexander F. Shestakov

doi:10.1117/12.724766

12 December 2006 Spectroscopy of Au_n, Au₂₀O and Au₂₀O₂ gold cluster: structure identification from IR spectrum

Dariya A. Pichugina, Nikolai E. Kuz'menko, Alexander F. Shestakov

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 Au_n (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 Au_n 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.

Citation Download Citation

Dariya A. Pichugina, Nikolai E. Kuz'menko, and Alexander F. Shestakov "Spectroscopy of Au_n, Au₂₀O and Au₂₀O₂ gold cluster: structure identification from IR spectrum", Proc. SPIE 6580, 15th Symposium on High-Resolution Molecular Spectroscopy, 658003 (12 December 2006); https://doi.org/10.1117/12.724766

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