Surface reconstruction transition of metals induced by molecular adsorption

Two surface reconstruction patterns, strikingly different from the Au(111) intrinsic herringbone reconstruction, have been observed at the interfaces between Au(111) and the self-assembled monolayer of perylene or iron phthalocyanine by scanning tunneling microscopy (STM). These interfacial structures, elucidated by using the two-dimensional Frenkel-Kontorova model and density-functional theory (DFT) calculations, are attributed to the anisotropic surface stress induced by interfacial charge transfer. The length scales of the induced reconstruction periodicities are theoretically estimated, in quantitative agreement with experiments. Our findings afford the possibility of tailoring the contact structure of molecular electronic devices by molecular and surface engineering.