Theoretical study of optical properties of gold clusters

• Published in: Russian journal of general chemistry Vol. 80; no. 6; pp. 1078 - 1085
• Main Authors: Matulis, V. E., Palagin, D. M., Ivashkevich, O. A.
• Format: Journal Article
• Language: English
• Published: Moscow Nauka/Interperiodica 01.06.2010
• Subjects: Chemistry; Chemistry and Materials Science; Chemistry/Food Science; High Occupied Molecular Orbital; Lower Unoccupied Molecular Orbital; Excited State; Emission Spectrum; General Chemistry
• ISSN: 1070-3632; 1608-3350
• DOI: 10.1134/S1070363210060071

Characteristics of photoelectron spectrum of Au 2− and Au 4− clusters were calculated using different functionals and basis sets, and the results were compared with experimental data. The TD-B3LYP/LANL2Z method was shown to provide for calculation of these characteristics with good accuracy. Based on these results we suggested the methods and carried out appropriate calculations of the absorption and emission for different isomers of Au8 clusters. It was shown that the best agreement with the experimental data is observed for the planar C 2 ν “hexagon+1” structure, therefore, this is the structure observed experimentally. The calculated value of the Stokes shift for the specified structure does not exceed 12 nm, which is also in good agreement with experimental results.