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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
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Affiliations:
1 Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan
2 CREST, Japan Science and Technology Agency (JST), c/o Department of Chemistry, Keio University, Yokohama 223-8522, Japan
a) Author to whom correspondence should be addressed. FAX: +81-45-566-1697. Electronic mail: nakajima@chem.keio.ac.jp.
J. Chem. Phys. 129, 064311 (2008)
/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

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.

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.

FIG. 3.

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

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

Table I.

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

Table II.

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

Table III.

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

/content/aip/journal/jcp/129/6/10.1063/1.2966005
2008-08-13
2014-04-17

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