Detailed formation processes of stable dislocations in graphene

GD Lee and E Yoon and K He and AW Robertson and JH Warner, NANOSCALE, 6, 14836-14844 (2014).

DOI: 10.1039/c4nr04718d

We use time-dependent HRTEM to reveal that stable dislocation pairs in graphene are formed from an initial complex multi-vacancy cluster that undergoes multiple bond rotations and adatom incorporation. In the process, it is found that the transformation from the formed complex multi-vacancy cluster can proceed without the increase of vacancy because many atoms and dimers are not only evaporated but also actively adsorbed. In tight-binding molecular dynamics simulations, it is confirmed that adatoms play an important role in the reconstruction of non-hexagonal rings into hexagonal rings. From density functional theory calculations, it is also found from simulations that there is a favorable distance between two dislocations pointing away from each other (i.e. formed from atom loss). For dislocation pairs pointing away from each other, the hillock-basin structure is more stable than the hillock-hillock structure for dislocation pairs pointing away from each other (i.e. formed from atom loss).

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