Graphene samples are identified as minimizers of configurational energies featuring both two- and three-body atomic-interaction terms. This variational viewpoint allows for a detailed description of ground-state geometries as connected subsets of a regular hexagonal lattice. We investigate here how these geometries evolve as the number n n of carbon atoms in the graphene sample increases. By means of an equivalent characterization of minimality via a discrete isoperimetric inequality, we prove that ground states converge to the ideal hexagonal Wulff shape as n->?. Precisely, ground states deviate from such hexagonal Wulff shape by at most Kn^3/4 + o(n^3/4) atoms, where both the constant K and the rate n^3/4 are sharp.

Wulff shape emergence in graphene

U Stefanelli
2016

Abstract

Graphene samples are identified as minimizers of configurational energies featuring both two- and three-body atomic-interaction terms. This variational viewpoint allows for a detailed description of ground-state geometries as connected subsets of a regular hexagonal lattice. We investigate here how these geometries evolve as the number n n of carbon atoms in the graphene sample increases. By means of an equivalent characterization of minimality via a discrete isoperimetric inequality, we prove that ground states converge to the ideal hexagonal Wulff shape as n->?. Precisely, ground states deviate from such hexagonal Wulff shape by at most Kn^3/4 + o(n^3/4) atoms, where both the constant K and the rate n^3/4 are sharp.
2016
Istituto di Matematica Applicata e Tecnologie Informatiche - IMATI -
Graphene
Ground state
hexagonal lattice
isoperimetric inequality
Wulff shape
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/328504
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