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Density functional theory study on Herzberg–Teller contribution in Raman scattering from 4-aminothiophenol-metal complex and metal-4-aminothiophenol-metal junction
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10.1063/1.3146815
/content/aip/journal/jcp/130/23/10.1063/1.3146815
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/23/10.1063/1.3146815

Figures

Image of FIG. 1.
FIG. 1.

Optimized geometries of (a) cluster, (b) cluster, (c) isolated PATP molecule, (d) complex, (e) complex, (f) junction, and (g) junction, where the Cartesian coordinates were shown.

Image of FIG. 2.
FIG. 2.

The calculated (a) normal Raman spectra, (b) pre-RRS spectra with incident light at 514.5 nm, (c) pre-RRS spectra with incident light at 1064 nm for complexes.

Image of FIG. 3.
FIG. 3.

The calculated (a) normal Raman spectra, (b) pre-RRS spectra with incident light at 514.5 nm, (c) pre-RRS spectra with incident light at 1064 nm for complexes.

Image of FIG. 4.
FIG. 4.

The calculated (a) normal Raman spectra, (b) pre-RRS spectra with incident light at 514.5 nm, (c) pre-RRS spectra with incident light at 1064 nm for junction.

Image of FIG. 5.
FIG. 5.

The calculated (a) normal Raman spectra, (b) pre-RRS spectra with incident light at 514.5 nm, (c) pre-RRS spectra with incident light at 1064 nm for junction.

Image of FIG. 6.
FIG. 6.

CDDs for different singlet excitation states of , , , and (the green and red stand for holes and electrons, respectively, and the isovalue is a.u. denotes oscillator strength).

Tables

Generic image for table
Table I.

Binding properties for PATP-metal complexes and metal-PATP-metal junction. [Bond length , and in Å and total binding energy in kcal/mol.]

Generic image for table
Table II.

Peak frequencies and assignments for experimental and calculated NRS spectra of isolated PATP, , and complexes, and junctions.

Generic image for table
Table III.

The calculated static polarizabilities (in a.u.) of isolated PATP molecule, , complexes, and junction in ground states, respectively. The Cartesian coordinates of them can be seen from Fig. 1.

Generic image for table
Table IV.

Calculated Raman intensities of NRS and pre-RRS with wavelength at 514.5 and 1064 nm for and junctions.

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/content/aip/journal/jcp/130/23/10.1063/1.3146815
2009-06-18
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory study on Herzberg–Teller contribution in Raman scattering from 4-aminothiophenol-metal complex and metal-4-aminothiophenol-metal junction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/23/10.1063/1.3146815
10.1063/1.3146815
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