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Thermal stability of graphene edge structure and graphene nanoflakes
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10.1063/1.2841366
/content/aip/journal/jcp/128/9/10.1063/1.2841366
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/9/10.1063/1.2841366

Figures

Image of FIG. 1.
FIG. 1.

The initial (ideal) structures on the left and final relaxed structures on the right for all nanographene flakes studied.

Image of FIG. 2.
FIG. 2.

The mean coordination number and the coordination of and coordinated carbon atoms as a function of the total number of carbon atoms.

Image of FIG. 3.
FIG. 3.

The mean bond length of the and bonds for the symmetric and asymmetric flakes and the mean bond angle of and coordinated carbon atoms as a function of the total number of carbon atoms.

Image of FIG. 4.
FIG. 4.

The top and planar views of the structure of the symmetric flake annealed at various temperatures.

Image of FIG. 5.
FIG. 5.

Examples of the saddlelike distortions of the symmetric flake, annealed at . A dynamical rocking between these structures is observed following equilibration.

Image of FIG. 6.
FIG. 6.

The top and planar views of the structure of the asymmetric flake annealed at various temperatures.

Image of FIG. 7.
FIG. 7.

The mean number of atoms with (open symbols) and with (solid symbols) hybridization for the centrosymmetric SYM and rectangular ASYM flakes as a function of temperature.

Image of FIG. 8.
FIG. 8.

The mean bond lengths and bond angles for and bonds for the symmetric and asymmetric flakes as a function of temperature.

Image of FIG. 9.
FIG. 9.

The top and planar views of the structure of the asymmetric flake at .

Image of FIG. 10.
FIG. 10.

The top and planar views of the structure of the centrosymmetric flake instantaneously quenched at from various starting temperatures.

Image of FIG. 11.
FIG. 11.

The top and planar views of the structure of the asymmetric flake instantaneously quenched at from various starting temperatures.

Tables

Generic image for table
Table I.

Naming convention, number of atoms, coordination number, average bond length, and average bond angle for all nanographene flakes studied at .

Generic image for table
Table II.

Structural data, coordination number, average bond lengths, and average bond angles for the small and larger asymmetric nanographene flakes studied at and .

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/content/aip/journal/jcp/128/9/10.1063/1.2841366
2008-03-07
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Thermal stability of graphene edge structure and graphene nanoflakes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/9/10.1063/1.2841366
10.1063/1.2841366
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