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Atomic structure and electronic properties of folded graphene nanoribbons: A first-principles study
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10.1063/1.4803153
/content/aip/journal/jap/113/17/10.1063/1.4803153
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803153
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The atomic structures of graphene nanoribbons and an folded graphene nanoribbons. Top view of the perfect zigzag (a) and armchair (b) graphene nanoribbons, and the width of C atomic lines for zigzag and armchair are N and N, respectively. (c) Side view of the initial folded graphene nanoribbons, which contains a fraction of nanotube in closed edge and two flat sheets in open edges. The symbol D denotes the initial distance between the upper and bottom flat sheets. (d) Side view of the relaxed folded graphene nanoribbons. The symbol D represents the distance between the maximum distance for the curved part and D is the distance between the two flat layers. (e) Top view of the four different stacking styles for the folded graphene nanoribbons, and such zone is shown in the red dashed box in (c): (I) AA-stacking, (II) AB-stacking, (III) AB′-stacking, and (IIII) AB″-stacking. The open edges are saturated with hydrogen atoms in white balls, while others are C atoms.

Image of FIG. 2.
FIG. 2.

The final configurations of zigzag folded graphene nanoribbons as a function of the initial structures. (a), (b), and (c) for the even number of carbon chain with width N = 40, while (d), (e), and (f) for the odd number of carbon chain with width N = 41; (a) and (d) show the relationship between the final stacking styles and initial stacking styles in different initial distance D; (b) and (e) exhibit that the maximum distance D in the bending portion and the minimum distance D between the upper and bottom layers as a function of the initial distance D; The formation energy of zigzag folded graphene nanoribbons as a function of initial distance D are shown in (c) and (f) for N = 40 and N = 41, respectively. The four typical stacking styles AB, AB, AB′, and AB″ are considered in our calculations.

Image of FIG. 3.
FIG. 3.

The final structures and the formation energy of armchair folded graphene nanoribbons with various different initial distances, D. (a) The final structures of the D (left-axis) and D (right-axis) for the AA- and AB′-stacking in different initial distances, D; (b) The formation energy for the AA- and AB′-stacking as a function of initial distance D. AA-stacking in red dashed line and AB′-stacking in blue short dashed line.

Image of FIG. 4.
FIG. 4.

(a) and (b) The energy difference between the folded graphene nanoribbons and the flat ones in the same width versus the C atomic lines for thezigzag and armchair edge graphene nanoribbons, respectively.

Image of FIG. 5.
FIG. 5.

The electronic structure of the zigzag folded graphene nanoribbons. (a),(b), (c), and (d) show the band structures for N = 20, N = 21, N = 40, and N = 41, respectively.

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/content/aip/journal/jap/113/17/10.1063/1.4803153
2013-05-02
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomic structure and electronic properties of folded graphene nanoribbons: A first-principles study
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803153
10.1063/1.4803153
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