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The structures of neutral transition metal doped silicon clusters, SinX (n = 6−9; X = V, Mn)

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21589

Härtelt,  Marko
Molecular Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21831

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

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21506

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

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Citation

Claes, P., Ngan, V. T., Härtelt, M., Lyon, J. T., Fielicke, A., Nguyen, M. T., et al. (2013). The structures of neutral transition metal doped silicon clusters, SinX (n = 6−9; X = V, Mn). The Journal of Chemical Physics, 138(19): 194301. doi:10.1063/1.4803871.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0013-AF43-6
Abstract
We present a combined experimental and theoretical investigation of small neutral vanadium and manganese doped silicon clusters SinX (n = 6−9, X = V, Mn). These species are studied by infrared multiple photon dissociation and mass spectrometry. Structural identification is achieved by comparison of the experimental data with computed infrared spectra of low-lying isomers using density functional theory at the B3P86/6-311+G(d) level. The assigned structures of the neutral vanadium and manganese doped silicon clusters are compared with their cationic counterparts. In general, the neutral and cationic SinV0,+ and SinMn0,+ clusters have similar structures, although the position of the capping atoms depends for certain sizes on the charge state. The influence of the charge state on the electronic properties of the clusters is also investigated by analysis of the density of states, the shapes of the molecular orbitals, and NBO charge analysis of the dopant atom.