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Experimental and theoretical characterization of , ,, and (, Zr, and Hf): The role of cage aromaticity
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Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

HOMO-LUMO gap of clusters (, Zr, and Hf, , Ge, Sn, and Pb).

Image of FIG. 4.
FIG. 4.

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.


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Table I.

Experimental and calculated threshold and VDE of the first peak and HOMO-LUMO gap.

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Table II.

NICS values at the centers of cages computed at the GIAO-B3PW91/aug-cc-pVDZ-pp//B3PW91/aug-cc-pVDZ-pp level.

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Table III.

Dominant Raman and IR frequencies , IR intensities , and Raman activity for .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Experimental and theoretical characterization of MSi16−, MGe16−,MSn16−, and MPb16− (M=Ti, Zr, and Hf): The role of cage aromaticity