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Study of absorption spectra and (hyper)polarizabilities of and clusters using density functional response approach
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10.1063/1.3195062
/content/aip/journal/jcp/131/5/10.1063/1.3195062
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/5/10.1063/1.3195062

Figures

Image of FIG. 1.
FIG. 1.

Geometries of and clusters.

Image of FIG. 2.
FIG. 2.

Absorption spectra of and clusters.

Image of FIG. 3.
FIG. 3.

, HOMO, LUMO, and of and clusters.

Image of FIG. 4.
FIG. 4.

Dynamic dipole polarizabilities of (a) and (b) clusters.

Image of FIG. 5.
FIG. 5.

Size dependence of the dipole polarizabilities of and clusters at and 1.17 eV.

Image of FIG. 6.
FIG. 6.

of (a) and (b) clusters.

Image of FIG. 7.
FIG. 7.

Size dependence of of and clusters at and 1.17 eV.

Image of FIG. 8.
FIG. 8.

Plot of vs for clusters. Filled triangles indicate the calculated values, and the solid line is the best fit. The value is in unit of .

Tables

Generic image for table
Table I.

Density functional and basis set dependences of the first excitation energies (eV) of and .

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Table II.

Density functional and basis set dependences of the static dipole polarizabilities and first-order hyperpolarizabilities of and . The results based on the HF and CCSD methods were included for comparison.

Generic image for table
Table III.

HOMO-LUMO gaps , excitation energies and oscillator strengths of the first excited state and the major transitions in the first excited determinant for and clusters.

Generic image for table
Table IV.

, , (debye), and of and clusters for , 0.65, and 1.17 eV.

Generic image for table
Table V.

, , , , and of and clusters at , 0.65, and 1.17 eV.

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/content/aip/journal/jcp/131/5/10.1063/1.3195062
2009-08-06
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Study of absorption spectra and (hyper)polarizabilities of SiCn and SinC(n=2–6) clusters using density functional response approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/5/10.1063/1.3195062
10.1063/1.3195062
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