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Photoabsorption spectra of small fullerenes and Si-heterofullerenes
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10.1063/1.2907742
/content/aip/journal/jcp/128/15/10.1063/1.2907742
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2907742

Figures

Image of FIG. 1.
FIG. 1.

Structures of the studied small carbon fullerenes.

Image of FIG. 2.
FIG. 2.

Structures of the studied Si-doped carbon fullerenes.

Image of FIG. 3.
FIG. 3.

Calculated photoabsorption spectra of (symmetric and Jahn–Teller distorted structure), , and .

Image of FIG. 4.
FIG. 4.

Calculated photoabsorption spectra of the two studied isomers of .

Image of FIG. 5.
FIG. 5.

Calculated photoabsorption spectra of the two studied isomers of .

Image of FIG. 6.
FIG. 6.

Energy of the main peak in the absorption spectrum of the studied small fullerenes in the range . The smaller marks represent isomers with slightly higher energy in cases where two isomers are studied, that is, isomer of , isomer of , and isomer of .

Image of FIG. 7.
FIG. 7.

Calculated photoabsorption spectra of and . The spectrum of up to is shown in the inset.

Image of FIG. 8.
FIG. 8.

Calculated photoabsorption spectra of three low-energy isomers of .

Image of FIG. 9.
FIG. 9.

Calculated photoabsorption spectra of two low-energy isomers of and .

Image of FIG. 10.
FIG. 10.

HOMO and LUMO states of (shown only the positive part of the wave functions for clarity).

Tables

Generic image for table
Table I.

Bond lengths of the studied molecules. All bond lengths are given in Å. hh, hp, and pp stand for hexagon-hexagon, hexagon-pentagon, and pentagon-pentagon bonds. No. indicates the number of bonds of each type.

Generic image for table
Table II.

Bond lengths of the studied molecules. All bond lengths are given in Å. hh, hp, and pp stand for hexagon-hexagon, hexagon-pentagon, and pentagon-pentagon bonds.

Generic image for table
Table III.

HOMO-LUMO gaps and binding energies per atom. The latter are given with respect to . The values are calculated by using the OCTOPUS program.

Generic image for table
Table IV.

HOMO-LUMO gaps and relative total energies of different isomers compared to the ground state isomer energy. Our results are calculated by using the OCTOPUS program.

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/content/aip/journal/jcp/128/15/10.1063/1.2907742
2008-04-16
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photoabsorption spectra of small fullerenes and Si-heterofullerenes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2907742
10.1063/1.2907742
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