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  Vibrational spectra and structures of neutral Si6X clusters (X = Be, B, C, N, O).

Truong, N. X., Savoca, M., Harding, D. J., Fielicke, A., & Dopfer, O. (2014). Vibrational spectra and structures of neutral Si6X clusters (X = Be, B, C, N, O). Physical Chemistry Chemical Physics, 16(40), 22364-22372. doi:10.1039/C4CP03414G.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-28E8-E Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-C067-2
Genre: Journal Article

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Truong, N. X., Author
Savoca, M., Author
Harding, D. J.1, Author              
Fielicke, A., Author
Dopfer, O., Author
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1Department of Dynamics at Surfaces, MPI for Biophysical Chemistry, Max Planck Society, ou_578600              

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 Abstract: Neutral silicon clusters doped with first row elements (Si6X) have been generated (X = B, C, N, O) and characterized by infrared ultraviolet (IR-UV) two-photon resonance-enhanced ionization spectroscopy (X = C, O) and quantum chemical calculations (X = Be, B, C, N, O, Si). In the near threshold UV photoionization, the ion signal of specific cluster sizes can be significantly enhanced by resonant excitation with tunable IS light prior to UV irradiation, allowing for the measurement of the IR spectra of Si-7, Si6C, and Si6O clusters. Structural assignments are achieved with the help of a global optimization procedure using density functional theory (DFT). The most stable calculated structures show the best agreement between predicted and measured spectra. The dopant atoms in the Si6X clusters have a negative net charge and the Si atoms act as electron donors within the clusters. Moreover, the overall structures of the Si6X clusters depend strongly on the nature of the dopant atom, i.e., its size and valency. While in some of the Si6X clusters one Si atom in Si-7 is simply substituted by the dopant atom (X = Be, B, C), other cases exhibit a completely different geometry (X = N, O). As a general trend, doping of the Si-7 cluster with first-row dopants is predicted to shift the optically allowed electronic transitions into the visible or even near-IR spectral range due to symmetry reduction or the radical character of the doped cluster.

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Language(s): eng - English
 Dates: 2014-09-162014-10-28
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C4CP03414G
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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Pages: - Volume / Issue: 16 (40) Sequence Number: - Start / End Page: 22364 - 22372 Identifier: -