Edge properties in a flat graphene monolayer

The lattice relaxation and the change of atomic vibrations, as well as the excess energy near both the armchair and zigzag edges of a flat graphene monolayer are calculated using the unsymmetrized self-consistent field theory of strongly anharmonic solids in the lowest order of anharmonicity. A comparison is given of these properties in each of the two types of edge.& COPY; 2023 Elsevier B.V. All rights reserved.

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This paper calculates the lattice relaxation, change of atomic vibrations, and excess energy near the armchair and zigzag edges of a flat graphene monolayer using the unsymmetrized self-consistent field theory of strongly anharmonic solids in the lowest order of anharmonicity. A comparison is made between these properties in each type of edge.