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Title: The structures of neutral transition metal doped silicon clusters, SinX (n=6-9; X = V, Mn)
Authors: Claes, Pieterjan
Vu Thi Ngan
Haertelt, Marko
Lyon, Jonathan T
Fielicke, Andre
Nguyen, Minh
Lievens, Peter
Janssens, Ewald # ×
Issue Date: 2013
Publisher: American Institute of Physics
Series Title: Journal of Chemical Physics vol:138 issue:19
Article number: 194301
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.
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Solid State Physics and Magnetism Section
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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