Su, Ninghai and Liu, Miao and Liu, Feng (2011) Chemical versus thermal folding of graphene edges. Nano Research, 4 (12). pp. 1242-1247. ISSN 1998-0124 (Print) 1998-0000 (Online)
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Using molecular dynamics (MD) simulations, we have investigated the kinetics of the graphene edge folding process. The lower limit of the energy barrier is found to be â¼380 meV/Ã (or about 800 meV per edge atom) and â¼50 meV/Ã (or about 120 meV per edge atom) for folding the edges of intrinsic clean single-layer graphene (SLG) and double-layer graphene (DLG), respectively. However, the edge folding barriers can be substantially reduced by imbalanced chemical adsorption, such as of H atoms, on the two sides of graphene along the edges. Our studies indicate that thermal folding is not feasible at room temperature (RT) for clean SLG and DLG edges and is feasible at high temperature only for DLG edges, whereas chemical folding (with adsorbates) of both SLG and DLG edges can be spontaneous at RT. These findings suggest that the folded edge structures of suspended graphene observed in some experiments are possibly due to the presence of adsorbates at the edges.
|Subjects:||Material Science > Nanochemistry|
|Deposited By:||M T V|
|Deposited On:||05 Jan 2012 11:40|
|Last Modified:||05 Jan 2012 11:40|
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