What Is Armchair-Zigzag Grain Boundary Structure in Graphene?

Abstract

We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain boundary between the armchair and zigzag oriented graphene. We find two new grain boundary structures with considerably lower formation energy of about 1 eV/nm than that of the previously widely used structural models. These newly predicted structures show better mechanical property under external uniaxial strain, and distinguishable scanning tunneling microscope features, compared with the previous structural models. Our results provide important new information for the determination of grain boundary structures and henceforth the electronic properties of defected graphene.

References in corpus (9)

• CALYPSO: a method for crystal structure prediction
• Control and Characterization of Individual Grains and Grain Boundaries in Graphene Grown by Chemical Vapor Deposition
• Graphene Segregated on Ni surfaces and Transferred to Insulators
• Electronic transport in polycrystalline graphene
• Topological Defects in Graphene: Dislocations and Grain Boundaries
• High-pressure phases of silane
• Cones, pringles, and grain boundary landscapes in graphene topology
• Electronic states of disordered grain boundaries in graphene prepared by chemical vapor deposition
• Understanding the Clean Interface between Covalent Si and Ionic Al2O3

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