Exploring the Self-Assembly Behaviors of an Organic Molecule Functionalized by Terminal Alkyne and Aldehyde Groups on Au(111)

Abstract

On-surface self-assembly from molecular building blocks directed by supramolecular interactions has been widely reckoned as an efficient method for controllable construction of low-dimensional nanostructures and nanomaterials. Numerous efforts have been devoted to exploring the self-assembled behaviors of molecular precursors on different surfaces and unravelling the underlying mechanism. Generally, the molecular precursors are functionalized with one kind of functional groups for directing the self-assembly. In this study, by combining real-space direct visualization and DFT calculations, we have investigated the self-assembly behaviors of an organic molecule functionalized by two different functional groups: terminal alkyne and aldehyde groups on Au(111). An ordered racemic island nanostructure is formed on Au(111), which results from the hybrid interactions between the two functional groups. Detailed DFT calculations have been performed to compare the different binding ways and binding strengths betwee...