The two-dimensional (2D) Co oxide monolayer phase with (9 × 2) structure on Pd(100) has been investigated experimentally by scanning tunneling microscopy (STM) and theoretically by density functional theory (DFT). The high-resolution STM images reveal a complex pattern which on the basis of DFT calculations is interpreted in terms of a coincidence lattice, consisting of a CoO(111)-type bilayer with significant symmetry relaxation and height modulations to reduce the polarity in the overlayer. The most stable structure displays an unusual zig-zag type of antiferromagnetic ordering. The (9x2) Co oxide monolayer is energetically almost degenerate with the c(4x2) monolayer phase, which is derived from a single CoO(100)-type layer with a Co3O4 vacancy structure. Under specific preparation conditions, the (9x2) and c(4x2) structures can be observed in coexistence on the Pd(100) surface and the two phases are separated by a smooth interfacial boundary line, which has been analyzed at the atomic level by STM and DFT. The here described 2D Co oxide nanolayer systems are characterized by a delicate interplay of chemical, electronic, and interfacial strain interactions and the associated complexities in the theoretical description are emphasized and discussed.
The two-dimensional cobalt oxide (9x2) phase on Pd(100)
Barcaro G;Sementa L;Fortunelli A;
2011
Abstract
The two-dimensional (2D) Co oxide monolayer phase with (9 × 2) structure on Pd(100) has been investigated experimentally by scanning tunneling microscopy (STM) and theoretically by density functional theory (DFT). The high-resolution STM images reveal a complex pattern which on the basis of DFT calculations is interpreted in terms of a coincidence lattice, consisting of a CoO(111)-type bilayer with significant symmetry relaxation and height modulations to reduce the polarity in the overlayer. The most stable structure displays an unusual zig-zag type of antiferromagnetic ordering. The (9x2) Co oxide monolayer is energetically almost degenerate with the c(4x2) monolayer phase, which is derived from a single CoO(100)-type layer with a Co3O4 vacancy structure. Under specific preparation conditions, the (9x2) and c(4x2) structures can be observed in coexistence on the Pd(100) surface and the two phases are separated by a smooth interfacial boundary line, which has been analyzed at the atomic level by STM and DFT. The here described 2D Co oxide nanolayer systems are characterized by a delicate interplay of chemical, electronic, and interfacial strain interactions and the associated complexities in the theoretical description are emphasized and discussed.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
