Please use this identifier to cite or link to this item: http://dx.doi.org/10.14279/depositonce-5191
Main Title: Vibrational spectra and structures of neutral Si6X clusters (X = Be, B, C, N, O)
Author(s): Nguyen Xuan Truong
Savoca, Marco
Harding, Dan J.
Fielicke, Andre
Dopfer, Otto
Type: Article
Language Code: en
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 IR light prior to UV irradiation, allowing for the measurement of the IR spectra of Si7, 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 Si7 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 Si7 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.
URI: http://depositonce.tu-berlin.de/handle/11303/5562
http://dx.doi.org/10.14279/depositonce-5191
Issue Date: 2014
Date Available: 21-Jun-2016
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Sponsor/Funder: DFG, FOR 1282, Controlling the electronic structure of semiconductor nanoparticles by doping and hybrid formation
Usage rights: Terms of German Copyright Law
Journal Title: Physical chemistry, chemical physics
Publisher: Royal Society of Chemistry
Publisher Place: Cambridge
Volume: 16
Issue: 40
Publisher DOI: 10.1039/c4cp03414g
Page Start: 22364
Page End: 22372
EISSN: 1463-9084
ISSN: 1463-9076
Notes: Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.
Appears in Collections:Technische Universität Berlin » Fakultäten & Zentralinstitute » Fakultät 2 Mathematik und Naturwissenschaften » Institut für Optik und Atomare Physik » Publications

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