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Recent experimental discoveries of graphene-stabilized patches oftwo-dimensional (2D) metals have motivated also their computational studies.However, so far the studies have been restricted to ideal and infinite 2Dmetallic monolayers, which is insufficient because in reality the properties ofsuch metallic patches are governed by microstructures pervaded by edges,defects, and several types of perturbations. Here we use density-functionaltheory to calculate edge and vacancy formation energies of hexagonal and squarelattices of 45 elemental 2D metals. We find that the edge and vacancy formationenergies are strongly correlated and decrease with increasing Wigner-Seitzradii, analogously to surface energies. Despite a radical reduction in atomiccoordination numbers, the 2D and 3D vacancy formation energies and workfunctions are nearly the same for each metal. Finally, static polarizabilitiesreveal a clear cubic dependence on bond length. These trends provide usefulinsights when moving towards reality with elemental 2D metals.

Beyond ideal two-dimensional metals: Edges, vacancies, and polarizabilities