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Experimental and theoretical characterization of , ,, and (, Zr, and Hf): The role of cage aromaticity
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10.1063/1.2966005
/content/aip/journal/jcp/129/6/10.1063/1.2966005
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/6/10.1063/1.2966005

Figures

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.

Tables

Generic image for table
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.

Generic image for table
Table III.

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

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/content/aip/journal/jcp/129/6/10.1063/1.2966005
2008-08-13
2014-04-17
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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
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/6/10.1063/1.2966005
10.1063/1.2966005
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