Fig. 1: Kagomerization of transition metal monolayers on heavy-metal substrates.
From: Kagomerization of transition metal monolayers induced by two-dimensional hexagonal boron nitride
a Schematic representation of the fcc(111) heavy-metal (HM) substrate with an epitaxial 3d transition metal (TM) monolayer, capped by h-BN. b Considered portion of the periodic table. Elements shaded in gray were not investigated. c–e Three stacking configurations that have both a N and a B atom directly on top of: c the TM atoms (TM-top); d the interfacial HM atoms (HM-1st-top); or e the sub-interfacial HM atoms (HM-2nd-top). f Reshaping of the TM layer in the HM-1st-top structure from an hexagonal to a kagome lattice, shown in top and side views. g–j Energy differences between the hexagonal and the kagome structures of the TM monolayer: g for the complete heterostructure; h without h-BN; i without the HM; j without h-BN and the HM. Positive (negative) values indicate an energetic preference for the kagome (hexagonal) structures. For Sc on all surfaces and for Ti on Ag the initial kagome structure reverted back to the hexagonal one, so no data is shown. The structures in panels h–j are not energy-optimized configurations and serve only for comparison purposes.
