Wulff shape emergence in graphene (Q2833260)

The determination of the equilibrium shapes and the Wulff shapes of graphene samples and graphene nanostructures is a challenging problem during two last decades. The central aim of this paper is to establish the Wulff shape emergence for graphene samples and to investigate the n3/4-law in this setting. Precisely, the sharp quantitative convergence results are proved for ground states of graphene to the correspondingly rescaled Wulff shape, in terms both of the Hausdorff distance and of the flat distance of the empirical measures to the measure with a density, i.e. the rescaled characteristic function of the (rescaled) hexagonal Wulff shape. The main novelty of the paper is a complete characterization of ground states, for all numbers of atoms, as well as a detailed description of their geometry. In particular, as a byproduct of the isoperimetric characterization found it is possibility to investigate the edge geometry of graphene patches. Graphene atoms tend to naturally arrange themselves into hexagonal samples whose edges can have, roughly speaking, two shapes: they can either form zigzag or armchair structures. It is proved also here that hexagonal configurations having armchair edges do not satisfy the isoperimetric equality, whereas those with zigzag edges do. Several theorems and propositions on some other electronic and mechanical and properties of equilibrium shapes and Wulff shapes of graphene samples and graphene nanostructures are proved.