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.

Date Published: 12 December 2006
PDF: 5 pages
Proc. SPIE 6580, 15th Symposium on High-Resolution Molecular Spectroscopy, 658003 (12 December 2006);

Published in SPIE Proceedings Vol. 6580:
15th Symposium on High-Resolution Molecular Spectroscopy
Yurii N. Ponomarev; Semen N. Mikhailenko; Leonid N. Sinitsa, Editor(s)