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Main Title: Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects
Author(s): Vu Thi Ngan
Janssens, Ewald
Claes, Pieterjan
Fielicke, André
Minh Tho Nguyen
Lievens, Peter
Type: Article
Language Code: en
Abstract: Mass spectrometry experiments show an exceptionally weak bonding between Si7Mn+ and rare gas atoms as compared to other exohedrally transition metal (TM) doped silicon clusters and other SinMn+ (n = 5-10) sizes. The Si7Mn+ cluster does not form Ar complexes and the observed fraction of Xe complexes is low. The interaction of two cluster series, SinMn+ (n = 6-10) and Si7TM+ (TM = Cr, Mn, Cu, and Zn), with Ar and Xe is investigated by density functional theory calculations. The cluster-rare gas binding is for all clusters, except Si7Mn+ and Si7Zn+, predominantly driven by short-range interaction between the TM dopant and the rare gas atoms. A high s-character electron density on the metal atoms in Si7Mn+ and Si7Zn+ shields the polarization toward the rare gas atoms and thereby hinders formation of short-range complexes. Overall, both Ar and Xe complexes are similar except that the larger polarizability of Xe leads to larger binding energies.
Issue Date: 2015
Date Available: 25-Oct-2017
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: 17
Issue: 27
Publisher DOI: 10.1039/c5cp00700c
Page Start: 17584
Page End: 17591
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:Fachgebiet Lasermolekülspektroskopie und Umweltphysik » Publications

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