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Formation and development of dislocation in graphene
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10.1063/1.4775671
/content/aip/journal/apl/102/2/10.1063/1.4775671
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/2/10.1063/1.4775671
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Snapshots from the TBMD simulation for development into dislocation from vacancy defects. (a) ∼3000 K (t = 2.0 ps), (b) ∼4400 K (t = 41.3 ps), (c) ∼4300 K (t = 52.7 ps), (d) ∼4500 K (t = 111.5 ps), (e) ∼4600 K (t = 115.7 ps), (f) ∼4500 K (t = 122.8 ps), (g) ∼4400 K (t = 149.5 ps), (h) ∼4500 K (t = 176.9 ps). The yellow and red colors indicate carbon atoms and bonds on hexagonal rings and non-hexagonal rings, respectively. The blue solid circles indicate carbon atoms with dangling bonds and the green solid circles and dotted circles in (e) and (g) indicate evaporated carbon atoms. In (h), the dashed lines are connecting atoms on zigzag structure and the abscission of solid lines at each 5-7 pair indicates the existence of dislocation with a missing zigzag line. Alphabets A and B indicate the first and second single vacancy approaching the V2 (5-7-7-5).

Image of FIG. 2.
FIG. 2.

Snapshots from TBMD simulations for ejection and evaporation of an adatom during the development into dislocation. (a) ∼4500 K (Δt = 0.0 ps) ((a) corresponds to Fig. 1(d) and Δt is the elapsed time from (a)), (b) ∼4600 K (Δt = 1.8 ps), (c)∼4400 K (Δt = 2.2 ps), (d) ∼4500 K (Δt = 3.7 ps). (e) ∼4600 K (Δt = 3.9 ps), (f) ∼4600 K (Δt = 4.2 ps). The yellow and red colors indicate carbon atoms and bonds on hexagonal rings and non-hexagonal rings, respectively. The blue colors indicate carbon atoms with dangling bonds and the green color and dotted circle in (f) indicate an evaporated carbon atom (see supplementary materials for Video S1). 29

Image of FIG. 3.
FIG. 3.

Atomic trajectories in “adatom-ejection” mechanism from ab initio calculation. ((a)-(c), left: top view, right: front view) and formation energies relative to pristine graphene by ab initio calculation for principal intermediated structures in our TBMD simulation (d). The yellow and red colors indicate atoms and bonds on hexagonal rings and non-hexagonal rings, respectively, and the blue colors indicate trajectories of adatom formed in “adatom-ejection” mechanism. A-C in (d) correspond to the configurations of four separated single vacancy defects (A), V2 (5-7-7-5) and two separated single vacancy defects (Fig. 1(a) ) (B), and V4 (5-7-7-5) (Fig. 1(d) ) (C), respectively. D-F in (d) correspond to structures in (a), (b), and (c) of this figure, respectively. G, H, and I in (d) correspond to the structures in Figs. 1(e) , 1(g) , and 1(h) , respectively. Inset in (d) shows the enlarged curve from D to F.

Image of FIG. 4.
FIG. 4.

Snapshots from TBMD simulations for non-hexagonal to hexagonal ring transition by diffusion of carbon atoms near the dangling bonds. (a) ∼4600 K ((t = 145.9 ps, Δt = 0.0 ps) (t is the total simulation time and Δt is the elapsed time from (a)), (b) ∼4600 K (Δt = 0.7 ps), (c) ∼4500 K (Δt = 1.0 ps), (d) ∼4400 K (Δt = 2.2 ps), (e) ∼4600 K (Δt = 2.3 ps), (f) ∼4300 K (Δt = 2.6 ps), (g) ∼ 4600 K (Δt = 3.0 ps), (h) ∼4500 K (Δt = 3.7 ps). The yellow and red colors indicate carbon atoms on hexagonal rings and non-hexagonal rings, respectively. The blue colors indicate atoms with dangling bonds and the green color and dotted circle in (h) indicate an evaporated carbon atom (see supplementary materials for Video S2). 29

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/content/aip/journal/apl/102/2/10.1063/1.4775671
2013-01-16
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Formation and development of dislocation in graphene
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/2/10.1063/1.4775671
10.1063/1.4775671
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