Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe${}_3$O${}_4$(111)

Abstract

The (111) facet of magnetite (Fe${}_3$O${}_4$) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density functional theory (DFT) computations, we demonstrate three reconstructions that are more favorable than the accepted Fe${}_{oct2}$ termination in reducing conditions. All three structures change the coordination of iron in the kagome Fe${}_{oct1}$ layer to tetrahedral. With atomically-resolved microscopy techniques, we show that the termination that coexists with the Fe${}_{tet1}$ termination consists of tetrahedral iron capped by three-fold coordinated oxygen atoms. This structure explains the inert nature of the reduced patches.

References in corpus (2)

• Accurate and efficient algorithm for Bader charge integration
• Charge order at magnetite Fe3O4(001): surface and Verwey phase transitions