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Journal Article

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

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Lyon,  Jonathan T.
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Department of Natural Sciences, Clayton State University;

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Woodham,  Alex
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Institut für Optik und Atomare Physik, Technische Universität Berlin;

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Fielicke,  André
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Institut für Optik und Atomare Physik, Technische Universität Berlin;

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Citation

Li, Y., Lyon, J. T., Woodham, A., Lievens, P., Fielicke, A., & Janssens, E. (2015). Structural Identification of Gold-Doped Silicon Clusters via Far-Infrared Spectroscopy. The Journal of Physical Chemistry C, 119(20), 10896-10903. doi:10.1021/jp5107795.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-6339-2
Abstract
The geometric structures of SinAu+ (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 SinAu+ 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 SinAu+ clusters have exohedral structures in which the Au dopant atom is adsorbed on a surface site of the bare Sin+ cluster at a low-coordinated position. The growth mechanism of SinAu+ clusters is discussed and compared with those of SinCu+ and SinAg+. 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 SinAu+ determines the extent of complex formation with argon and xenon.