Spectroscopy of Au_n, Au_(20)O and Au_(20)O_2 gold cluster: Structure identification from IR spectrum

摘要

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 Au_(20)O, Au_(20)O_2. 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 Au_(20)O and Au_(20)O_2 complexes are strong depend from the their structure and types of O-Au bonds and can be used for the identification of the structures of oxidized gold clusters.