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Theoretical investigation of fullerene isomers and related compounds
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10.1063/1.2821022
    + View Affiliations - Hide Affiliations
    Affiliations:
    1 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People’s Republic of China
    2 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People’s Republic of China and College of Chemistry, Jilin University, Changchun 130023, People’s Republic of China
    3 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People’s Republic of China
    a) Electronic mail: tianwq@jlu.edu.cn.
    J. Chem. Phys. 128, 044318 (2008); http://dx.doi.org/10.1063/1.2821022
/content/aip/journal/jcp/128/4/10.1063/1.2821022
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/4/10.1063/1.2821022

Figures

Image of FIG. 1.
FIG. 1.

Structures of the five most stable isomers of .

Image of FIG. 2.
FIG. 2.

Representation of the HOMO of and the HOMO of .

Image of FIG. 3.
FIG. 3.

relative concentrations of the isomers.

Image of FIG. 4.
FIG. 4.

Simulated IR spectra for several isomers.

Image of FIG. 5.
FIG. 5.

The ZINDO/SCI predicted electronic spectra of the most stable isomers and the isotropically averaged static second-order hyperpolarizabilities predicted by ZINDO/SOS.

Tables

Generic image for table
Table I.

The pentagon adjacency (PA) number of different isomers of , and the relative energies are predicted with PM3 and HCTH/3-21G.

Generic image for table
Table II.

The electronic states, vertical electron affinities (VEA, eV), HOMO-LUMO gaps (, eV), relative energies (kcal/mol), and NICS values (ppm) of fullerene isomers and ions. The relative energies and reaction energies (, kcal/mol) of are also presented. All the values are obtained at level.

Generic image for table
Table III.

The isotropically averaged values of the second-order hyperpolarizability of and predicted by ZINDO/SCI with the SOS model (units in ) in the presence of external field . The values for are from Ref. 33.

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/content/aip/journal/jcp/128/4/10.1063/1.2821022
2008-01-31
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical investigation of C56 fullerene isomers and related compounds
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/4/10.1063/1.2821022
10.1063/1.2821022
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