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Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes
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10.1063/1.4795158
/content/aip/journal/jcp/138/11/10.1063/1.4795158
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/11/10.1063/1.4795158

Figures

Image of FIG. 1.
FIG. 1.

Molecular structures together with molecular point group labels and employed symmetry elements in the calculations.

Image of FIG. 2.
FIG. 2.

Static polarizability as a function of the number of carbon atoms. The inset shows the results scaled with respect to the static polarizability of C60 and its number of carbon atoms.

Image of FIG. 3.
FIG. 3.

Polarizability α(iω) of the fullerene C60.

Image of FIG. 4.
FIG. 4.

Relative residual norm (logarithmic scale) versus number of linear response solver iterations for property α(iω) of the fullerene C60 and with frequencies given in atomic units in legend. The Sadlej basis set is adopted, amounting to a total of 1440 basis functions.

Image of FIG. 5.
FIG. 5.

Carbon–carbon C 6 dispersion interaction coefficients as determined from fullerene–fullerene van der Waals interactions. Dashed lines indicate the homomolecular cases.

Tables

Generic image for table
Table I.

Isotropic and anisotropic Δα static polarizabilities (a.u.) for a selection of fullerenes. Hartree–Fock, DFT/B3LYP, and DFT/CAM-B3LYP results are presented.

Generic image for table
Table II.

C 6 dispersion interaction coefficients (×103 a.u.) for a selection of fullerenes. Hartree–Fock, DFT/B3LYP, and DFT/CAM-B3LYP results are presented.

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/content/aip/journal/jcp/138/11/10.1063/1.4795158
2013-03-19
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/11/10.1063/1.4795158
10.1063/1.4795158
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