Photoionization mass spectra of titanium doped clusters taken with a laser (; , Ge, Sn, and Pb); (a) , (b) , (c) , and (d) . The solid circle (●) and open circle (○) in the spectra indicate the peaks of and the other clusters, respectively.
Photoelectron spectra of (a) , (b) , (c) , (d) , (e) , (f) , (g) , (h) , (i) , (j) , (k) , and (i) taken with radiation. Vertical arrows in the spectra indicate photodetachment from the SOMO and the HOMO in a neutral cluster. Hence, the energy difference between the arrows corresponds to the HOMO-LUMO gap of neutral clusters. Insets show the calculated geometries of clusters.
HOMO-LUMO gap of clusters (, Zr, and Hf, , Ge, Sn, and Pb).
Lorentzian-broadened (half-width: ) Raman activity and IR intensity for , , , and . Insets show the displacements of the frequency modes having the highest activity or intensity.
Experimental and calculated threshold and VDE of the first peak and HOMO-LUMO gap.
NICS values at the centers of cages computed at the GIAO-B3PW91/aug-cc-pVDZ-pp//B3PW91/aug-cc-pVDZ-pp level.
Dominant Raman and IR frequencies , IR intensities , and Raman activity for .
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