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Tight-binding description of graphyne and its two-dimensional derivatives
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10.1063/1.4811841
/content/aip/journal/jcp/138/24/10.1063/1.4811841
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811841

Figures

Image of FIG. 1.
FIG. 1.

Atomic structures of α-graphyne and the derivative 2DCCs. (a) α-graphyne, (b) H-2DCC, (c) F-2DCC, (d) HF-2DCC, and (e) O-2DCC. In panel (a), the abbreviation 18-MR represents an 18-membered ring in the structure of α-graphyne; and denote carbon atoms at edges and vertexes, respectively. Colour code: C, green; H, light blue; F, magenta; and O, red.

Image of FIG. 2.
FIG. 2.

(a) The renormalized “two-site” model used in our tight-binding calculations to describe the electronic states of α-graphyne and 2DCCs; , (i = 1, 2), and denote the unit vectors, on-site energies, nearest-neighbor hopping and overlap matrix elements, respectively. (b) The first Brillouin zone with high-symmetry points designated.

Image of FIG. 3.
FIG. 3.

Electronic band structures of α-graphyne and 2DCCs. (a) α-graphyne, (b) H-2DCC, (c) F-2DCC, (d) HF-2DCC, and (e) O-2DCC. The solid lines are first-principles results taken directly from our previous studies. The dashed lines represent the nearest-neighbor tight-biding calculated energies with the “two-site” (blue) and “all-atom” (red) model.

Image of FIG. 4.
FIG. 4.

Schematic representation of the “all-atom” tight-binding model for α-graphyne and 2DCCs. , , , and denote the unit vectors, on-site energies, nearest-neighbor hopping, and overlap matrix elements, respectively.

Tables

Generic image for table
Table I.

Tight-binding parameters for α-graphyne and 2DCCs used in the “two-site” model.

Generic image for table
Table II.

Tight-binding parameters for α-graphyne and 2DCCs used in the “all-atom” model.

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/content/aip/journal/jcp/138/24/10.1063/1.4811841
2013-06-28
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Tight-binding description of graphyne and its two-dimensional derivatives
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811841
10.1063/1.4811841
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