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An efficient approach for theoretical study on the low-energy isomers of large fullerenes
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10.1063/1.1891706
/content/aip/journal/jcp/122/18/10.1063/1.1891706
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/18/10.1063/1.1891706

Figures

Image of FIG. 1.
FIG. 1.

The lowest energy isomers of fullerenes from to obtained by PM3. The isomers are identified using , with being the number of carbon atoms and the numbering according to Fowler and Manolopoulos (Ref. 25).

Image of FIG. 2.
FIG. 2.

(a) The heat of formation of the lowest energy isomers obtained by PM3 as a function of cluster size. (b). The average heat of formation per atom of the lowest energy isomers obtained by PM3 as a function of cluster size.

Image of FIG. 3.
FIG. 3.

The average time for optimizing one isomer using L-BFGS based on the REBO potential as a function of cluster size.

Tables

Generic image for table
Table I.

The top five low-energy isomers of fullerenes at the PM3 semiempirical level.

Generic image for table
Table II.

The relative energies for some low-energy isomers of and .

Generic image for table
Table III.

The values of for the top five low-energy isomers of fullerenes based on the REBO potential.

Generic image for table
Table IV.

The values of and rank order of the HOMO-LUMO gaps of the top five low-energy isomers of fullerenes obtained by PM3.

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/content/aip/journal/jcp/122/18/10.1063/1.1891706
2005-05-10
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An efficient approach for theoretical study on the low-energy isomers of large fullerenes C90–C140
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/18/10.1063/1.1891706
10.1063/1.1891706
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