Cooling rate effects on structure of amorphous graphene

VV Hoang, PHYSICA B-CONDENSED MATTER, 456, 50-56 (2015).

DOI: 10.1016/j.physb.2014.08.020

Simple monatomic amorphous 2D models with Honeycomb structure are obtained from 2D simple monatomic liquids with Honeycomb interaction potential (Rechtsman et al., Phys. Rev. Lett, 95, 228301 (2005)) via molecular dynamics (MD) simulations. Models are observed by cooling from the melt at various cooling rates. Temperature dependence of thermodynamic and structural properties including total energy, mean ring size, mean coordination number is studied in order to show evolution of structure and thermodynamics upon cooling from the melt. Structural properties of the amorphous Honeycomb structures are studied via radial distribution function (RDF), coordination number and ring distributions together with 2D visualization of the atomic configurations. Amorphous Honeycomb structures contain a large amount of structural defects including new ones which have not been previously reported yet. Cooling rate dependence of structural properties of the obtained amorphous Honeycomb structures is analyzed. Although amorphous graphene has been proposed theoretically and) or recently obtained by the experiments, our understanding of structural properties of the system is still poor. Therefore, our simulations highlight the situation and give deeper understanding of structure and thermodynamics of the glassy state of this novel 2D material. (C) 2014 Elsevier B.V. All rights reserved.

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