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Structure and functionality of bromine doped graphite
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10.1063/1.4801786
/content/aip/journal/jcp/138/16/10.1063/1.4801786
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801786

Figures

Image of FIG. 1.
FIG. 1.

(a) Two super cells stage two intercalation of bromine in graphite. Each cell contains two layers of graphene and two Br atoms placed alternately between the layers C196Br2. (b) Two super cells of stage one intercalation C196Br9.

Image of FIG. 2.
FIG. 2.

Schematic representation of 4 different initial positions of the Br2 molecule between the graphite sheets. In configuration (a), the Br atoms are aligned with a hexagon center from one sheet and a carbon atom from the other alternatively; in configuration (b), the Br atoms are aligned with a carbon atom from both sheets; in configuration (c), both atoms are aligned with the hexagon center of the same sheet and a carbon atom from the other; while in configuration (d), both atoms are aligned with the midpoint of a C–C bond of one sheet.

Image of FIG. 3.
FIG. 3.

Schematic representation of 3 different sites of the Br atom in between the graphite sheets. In configuration (a), the Br atom is aligned with one hexagon center of one sheet and a carbon atom of the other; in configuration (b), the Br atom is aligned with a carbon atom from each sheet; while in configuration (c) Br is aligned with the midpoint of a C–C bond of one sheet.

Image of FIG. 4.
FIG. 4.

The total energy of the atomic and molecular configurations as function of the interlayer separation. Panel (a) is calculated using LDA functional and panel (b) using vdw-DF.

Image of FIG. 5.
FIG. 5.

Iso-surfaces of the charge density difference between the doped system and isolated Br atoms and isolated graphite layers, Δn = n total n bromine n carbon . Red and blue show iso-values of ±0.0067 e3, red positive and blue negative. Panel (a) represents molecular doping in configuration (c) of Fig. 2 , and panel (b) represents atomic doping in configuration (b) of Fig. 3 .

Image of FIG. 6.
FIG. 6.

The total density of states (dashed blue line) and the projected DOS on the Br atoms scaled up by a factor of five (solid red line). The Fermi energy is set to zero. Panel (a) represents atomic doping; panel (b) represents molecular doping. In the case of molecular doping, the state corresponding to the ppσ* of Br2 is right at the Fermi surface, while the atomic p z orbital is well below the Fermi energy.

Image of FIG. 7.
FIG. 7.

Band structure along high symmetry lines of the xy plane. Panel (a) represents pure graphite; panel (b) represents graphite doped with two separate Br atoms; panel (c) represents graphite doped with a Br2 molecule; and panel (d) represents stage one intercalation C196Br9.

Image of FIG. 8.
FIG. 8.

The new supercell made of two original supercells along the c-direction with the Br atoms of one cell being shifted relative to the other in order to break the alignment along the c-direction.

Image of FIG. 9.
FIG. 9.

Band structure along high symmetry lines in the z-direction. Panel (a) represents pure graphite; panel (b) represents atomic doped graphite with the original supercell of two layers; panel (c) represents molecular doped; and panel (d) represents the double supercell with the Br atoms shifted with respect to each other. Note that the bands near the Fermi level that had a high slope in panel (b) are flat in the expanded cell.

Image of FIG. 10.
FIG. 10.

Band structure between high symmetry lines in the z-direction with the lateral location of the Br atoms chosen randomly relative to the carbon atom. Panel (a) represents stage two doping of C196Br8; panel (b) represents stage one doping C196Br8; and panel (C) represents stage one doping of C196Br18.

Tables

Generic image for table
Table I.

The ground state energy (eV) of different starting configurations of molecular and atomic doping as function of the interlayer distance calculated with LDA functional. The most stable atomic and molecular configurations are underlined.

Generic image for table
Table II.

The ground state energy (eV) of different starting configurations as function of the interlayer distance calculated with vdW-DF functional. The most stable atomic and molecular configurations are underlined.

Generic image for table
Table III.

The charge transfer between the carbon atoms and the Br atoms and the magnetization of the system per Br of the most stable configuration for different lattice constants calculated using LDA functional.

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/content/aip/journal/jcp/138/16/10.1063/1.4801786
2013-04-23
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and functionality of bromine doped graphite
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801786
10.1063/1.4801786
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