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

Abstract

Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers, which is insufficient because in reality the properties of such metallic patches are governed by microstructures pervaded by edges, defects, and several types of perturbations. Here we use density-functional theory to calculate edge and vacancy formation energies of hexagonal and square lattices of 45 elemental 2D metals. We find that the edge and vacancy formation energies are strongly correlated and decrease with increasing Wigner-Seitz radii, analogously to surface energies. Despite a radical reduction in atomic coordination numbers, the 2D and 3D vacancy formation energies and work functions are nearly the same for each metal. Finally, static polarizabilities reveal a clear cubic dependence on bond length. These trends provide useful insights when moving towards reality with elemental 2D metals.

arXiv comment10 pages, 10 figures, 1 Table (in Appendix)

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Cited by in corpus (8)

• Dynamical stability of two-dimensional metals in the periodic table
• Stability limits of elemental 2D metals in graphene pores
• Free-standing 2D metals from binary metal alloys
• Electronic and structural properties of atomically thin metallenes
• Atomically Thin Metallenes at the Edge
• Optimizing density-functional simulations for two-dimensional metals
• The Structural Behavior of Physisorbed Metallenes
• Lateral Graphene-Metallene Interfaces at the Nanoscale