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The Geometric Structure of Silver-Doped Silicon Clusters

MPG-Autoren
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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
Institut für Optik und Atomare Physik, Technische Universität Berlin;
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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

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Volltexte (frei zugänglich)

SinAg_authorversion.pdf
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Zitation

Li, Y., Lyon, J. T., Woodham, A., Fielicke, A., & Janssens, E. (2014). The Geometric Structure of Silver-Doped Silicon Clusters. ChemPhysChem, 15(2), 328-336. doi:10.1002/cphc.201300944.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0015-1427-9
Zusammenfassung
Cationic silver-doped silicon clusters, SinAg+ (n=6–15), are studied using infrared multiple photon dissociation in combination with density functional theory computations. Candidate structures are identified using a basin-hopping global optimizations method. Based on the comparison of experimental and calculated IR spectra for the identified low-energy isomers, structures are assigned. It is found that all investigated clusters have exohedral structures, that is, the Ag atom is located at the surface. This is a surprising result because many transition-metal dopant atoms have been shown to induce the formation of endohedral silicon clusters. The silicon framework of SinAg+ (n=7–9) has a pentagonal bipyramidal building block, whereas the larger SinAg+ (n=10–12, 14, 15) clusters have trigonal prism-based structures. On comparing the structures of SinAg+ with those of SinCu+ (for n=6–11) it is found that both Cu and Ag adsorb on a surface site of bare Sin+ clusters. However, the Ag dopant atom takes a lower coordinated site and is more weakly bound to the Sin+ framework than the Cu dopant atom.