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Volumn 81, Issue 20, 2010, Pages

Formation of atomic carbon chains from graphene nanoribbons

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EID: 77955764727     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.201406     Document Type: Article
Times cited : (55)

References (33)
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    • 2) and a time step of 0.5 fs. The following protocol was used: (i) for each elongation step, the simulation was performed by 2000 steps; (ii) the system was elongated by 0.2 Å. The steps (i) and (ii) are repeated until the rupture of the system (Ref.). In our simulations, the edges of the GNRs were not saturated with hydrogen atoms (Ref.) since there are evidences that under experimental conditions the high current of high-energy electrons could remove the hydrogen atoms of system (Ref.).
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    • 12 ) larger than the experimental ones, which might not allow important atomic relaxations. In our procedure, the distribution of the small 0.2 Å increase in the overall length of the GNR tries to mimic these relaxation processes since each bond length will be closer to its final relaxed value before each simulation step was performed.
    • 12 ) larger than the experimental ones, which might not allow important atomic relaxations. In our procedure, the distribution of the small 0.2 Å increase in the overall length of the GNR tries to mimic these relaxation processes since each bond length will be closer to its final relaxed value before each simulation step was performed.
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    • We have also performed simulations with the nanoribbon edges saturated with hydrogen and the main conclusions of the paper are not altered.
    • We have also performed simulations with the nanoribbon edges saturated with hydrogen and the main conclusions of the paper are not altered.
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    • Note that this is a necessary but not sufficient condition. We have performed simulations for the N3 geometry, where the two-coordinated carbon dimers are present but which due to the particular initial conditions evolved to a situation where the neck broke in one of the rows adjacent to the two-coordinated carbon dimers row with a mechanism similar to the rupture of the N1 system.
    • Note that this is a necessary but not sufficient condition. We have performed simulations for the N3 geometry, where the two-coordinated carbon dimers are present but which due to the particular initial conditions evolved to a situation where the neck broke in one of the rows adjacent to the two-coordinated carbon dimers row with a mechanism similar to the rupture of the N1 system.
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