Structural Identification of Gold-Doped Silicon Clusters via Far-Infrared Spectroscopy

• Published in: Journal of physical chemistry. C Vol. 119; no. 20; pp. 10896 - 10903
• Main Authors: Li, Yejun, Lyon, Jonathan T, Woodham, Alex P, Lievens, Peter, Fielicke, André, Janssens, Ewald
• Format: Journal Article
• Language: English
• Published: American Chemical Society 21.05.2015
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp5107795

The geometric structures of Si n Au+ (n = 2–11, 14, and 15) clusters are investigated using density functional theory computations in combination with infrared multiple-photon dissociation spectra measured on the corresponding cluster·argon and cluster·xenon complexes. The Si n Au+ clusters adopt planar structures for the smallest sizes (n = 2–4) and have three-dimensional geometries for larger sizes (n ≥ 5). All of the investigated Si n Au+ clusters have exohedral structures in which the Au dopant atom is adsorbed on a surface site of the bare Si n + cluster at a low-coordinated position. The growth mechanism of Si n Au+ clusters is discussed and compared with those of Si n Cu+ and Si n Ag+. The present results indicate that the filled d shell and the atomic radii of the dopant atoms may play important roles in the cage formation of the transition-metal-doped Si clusters. Moreover, it is found that the localization of charge on the Au dopant atoms in Si n Au+ determines the extent of complex formation with argon and xenon.