Supplementary material
The structure of neutral transition metal doped silicon clusters,
SinX (n = 6−9; X = V, Mn)
Pieterjan Claesa*, Vu Thi Nganb†, Marko Haerteltc, Jonathan T. Lyonc,d, André Fielickec, Minh
Tho Nguyenb, Peter Lievensa, Ewald Janssensa
a
Laboratory of Solid State Physics and Magnetism, KU Leuven, Celestijnenlaan 200D, 3001
Leuven (Belgium)
b
Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven (Belgium)
c
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin (Germany)
d
Department of Natural Sciences, Clayton State University, 2000 Clayton State Boulevard,
Morrow, GA 30260 (USA)
The supplementary material contains:

Structures and infrared absorption spectra of low-energetic SinX (X = V, Mn; n = 6−9) isomers
at the B3P86/6-311+G(d) level of theory and a comparison with the experimental IR-MPD
spectra recorded on the corresponding SinX∙Xe complexes.
Si6V (Fig. S1), Si7V (Fig. S2), Si8V (Fig. S3), Si9V (Fig. S4), Si6Mn (Fig. S5), Si8Mn (Fig. S6), and
Si9Mn (Fig. S7).

Low-lying isomers of Si7Mn calculated at the B3P86/6-311+G(d) level.
*
Current address: pieterjan.claes@fisica.unam.mx, Departamento de Física Experimental, Instituto de Física,
Universidad Nacional Autónoma de México, Mexico-City, Mexico.
†
Current address: vuthingan@qnu.edu.vn, Faculty of Chemistry, Quy Nhon University, Quy Nhon city, Binh
Dinh province, Vietnam.
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Figure S1: Comparison of the experimental IR-MPD spectrum of the neutral Si6V∙Xe cluster
(upper panel) with calculated infrared absorption spectra for several low-energetic Si6V
isomers. The DFT calculations are performed at the B3P86/6-311+G(d) level. A good
agreement is found between the experiment and the calculated spectrum for iso1.
2
Figure S2: Comparison of the experimental IR-MPD spectrum of the neutral Si7V∙Xe cluster
(upper panel) with calculated infrared absorption spectra the two lowest energetic Si7V
isomers found at the B3P86/6-311+G(d) level. No unambiguous assignment can be made
based on this comparison.
3
Figure S3: Comparison of the experimental IR-MPD spectrum of the neutral Si8V∙Xe cluster
(upper panel) with calculated infrared absorption spectra for several low-energetic Si8V
isomers. The DFT calculations are performed at the B3P86/6-311+G(d) level. A good
agreement is found between the experiment and the calculated spectrum for iso1.
4
Figure S4: Comparison of the experimental IR-MPD spectrum of the neutral Si9V∙Xe cluster
(upper panel) with calculated infrared absorption spectra for several low-energetic Si9V
isomers. The DFT calculations are performed at the B3P86/6-311+G(d) level. The agreement
between the experiment and the calculated spectrum for iso1 is reasonable.
5
Figure S5: Comparison of the experimental IR-MPD spectrum of the neutral Si6Mn∙Xe cluster
(upper panel) with calculated infrared absorption spectra for the lowest-energetic Si6Mn
isomers. The DFT calculations are performed at the B3P86/6-311+G(d) level. A good
agreement is found between the experiment and the calculated spectrum for iso1.
6
Figure S6: Comparison of the experimental IR-MPD spectrum of the neutral Si8Mn∙Xe cluster
(upper panel) with calculated infrared absorption spectra for several low-energetic Si8Mn
isomers. The DFT calculations are performed at the B3P86/6-311+G(d) level. No conclusive
assignment can be made based on this comparison.
7
Figure S7: Comparison of the experimental IR-MPD spectrum of the neutral Si9Mn∙Xe cluster
(upper panel) with calculated infrared absorption spectra for the lowest-energetic Si9Mn
isomer. The DFT calculations are performed at the B3P86/6-311+G(d) level. A reasonable
agreement is found between the experiment and the calculated spectrum for iso1.
8
Figure S8: Low-lying isomers of Si7Mn calculated at the B3P86/6-311+G(d) level. Relative
energies are given in eV.
9