Mass spectra of neutral Si clusters obtained under different ionization conditions. The upper panel shows a spectrum measured with the F2 ionization laser only, while the lower panels show spectra for a distribution irradiated with different frequencies of FELIX.
IR-UV2CI spectra of Si6, Si7, and Si10 clusters compared to infrared spectra of the lowest energy structures from DFT (and MP2 calculation for the Si6). In the experimental spectra reported here, the dots correspond to original data points folded with a 5-point binomial weighted average as a solid red line. The y-axis for the experimental spectrum has arbitrary units.
IR-MPD spectrum of xenon-tagged Si8 cluster compared to infrared spectra of low lying isomers predicted by DFT. Relative energies are given in kJ/mol.
HOMO of the neutral Si8 and a detailed comparison of the structures of cationic and neutral Si8. In the neutral cluster, the HOMO has bonding character along the bond marked in red. Upon ionization, this level gets partially depopulated and the structure becomes unstable. The atoms forming the pentagonal ring are colored in dark grey.
IR-MPD and IR-UV2CI spectrum of Si9. Two low lying isomers and their predicted IR spectra are shown for comparison.
IR-MPD spectrum of xenon-tagged Si15 clusters compared with linear absorption spectra for several predicted minimum energy structures.
Comparison between the structures determined by gas-phase IR spectroscopy for cationic and neutral silicon clusters with n = 6–10 and n = 15. Approximate symmetries are determined from the atomic geometries calculated without symmetry constraints.
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