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Graphene buffer layer on Si-terminated SiC studied with an empirical interatomic potential
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10.1063/1.3357297
/content/aip/journal/jap/107/10/10.1063/1.3357297
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/10/10.1063/1.3357297

Figures

Image of FIG. 1.
FIG. 1.

Lateral (top) and top (bottom) views of the graphene plane on SiC. The C atoms are colored in light orange, the Si in medium gray. The delimitations of the basic cell are shown on the right view.

Image of FIG. 2.
FIG. 2.

Total potential energy vs initial gap between the graphene plane and the SiC surface.

Image of FIG. 3.
FIG. 3.

Color map of the vertical position of the C atoms in graphene. Blue (red) means near (far from) the SiC surface. Superimposed black dots refer to the C position projected in the plane. Initial gap set to (a) 1.63 Å or (b) 2.26 Å.

Image of FIG. 4.
FIG. 4.

Strongly stuck three-level structure of the graphene layer. Blue dots figure C atoms closed to the surface, red dots far from the surface, and green at intermediate height. Mean gap equal to 2.55 Å.

Image of FIG. 5.
FIG. 5.

Moderately stuck three-level structure of the graphene layer. Mean gap equal to 2.58 Å. Color code of Fig. 4.

Image of FIG. 6.
FIG. 6.

Weakly stuck three-level structure of the graphene layer. Mean gap equal to 2.62 Å. Color code of Fig. 4.

Image of FIG. 7.
FIG. 7.

Cross view of the system presented in Fig. 4.

Image of FIG. 8.
FIG. 8.

Cross view after relaxation of the system presented in Fig. 4.

Image of FIG. 9.
FIG. 9.

Color map of the vertical positions of the C atoms (black dots) in graphene. Most stable configuration. Blue (red) means near (far from) the SiC surface. Light crosses indicate the position of the Si atoms of the surface.

Image of FIG. 10.
FIG. 10.

Color map of the vertical positions of the C atoms (black dots) in graphene. Result of the ab initio calculation presented in Ref. 4. Blue (red) means near (far from) the SiC surface.

Image of FIG. 11.
FIG. 11.

Top: circular and triangular patterns of EDIP result (left) are superimposed on the ab initio result (left).

Image of FIG. 12.
FIG. 12.

Left: color map on the positons of C in graphene replicated at larger scale. Right: Fourier transform of the color map, zoom at low to emphasize the large scale order. Top: EDIP. Bottom: ab initio Ref. 4

Image of FIG. 13.
FIG. 13.

Depth distribution function of C atoms in the graphene layer. Histograms are fitted to a normal law reported with a dashed line. Top: EDIP. Bottom: DFT.

Image of FIG. 14.
FIG. 14.

Plane distribution function of C atoms in the graphene layer. Top: EDIP. Bottom: DFT.

Tables

Generic image for table
Table I.

Two-body parameters of the EDIP potential used in the present work Refs. 7 and 12.

Generic image for table
Table II.

Three-body parameters of the EDIP potential used in the present work Refs. 7 and 12.

Generic image for table
Table III.

Main features of the ab initio and empirical potential calculations.

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/content/aip/journal/jap/107/10/10.1063/1.3357297
2010-05-20
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Graphene buffer layer on Si-terminated SiC studied with an empirical interatomic potential
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/10/10.1063/1.3357297
10.1063/1.3357297
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