An experimental and theoretical study of the formation of nanostructures of self-assembled cyanuric acid through hydrogen bond networks on graphite.

The self-assembly of cyanuric acid into ordered nanostructures on a crystalline substrate, highly ordered pyrolytic graphite (HOPG), has been investigated at low temperature under ultrahigh vacuum (UHV) conditions by means of scanning tunneling microscopy in conjunction with theoretical simulations. Many domains with different self-assembly patterns were observed. One such domain represents the formation of an open 2D rosette (cyclic) structure from the self-assembly process, the first observation of this type of structure for pure cyanuric acid on a graphite substrate. Each self-assembled domain exhibits characteristic superstructures formed through different hydrogen bond networks at low coverage and low deposition rate. Experimental observation of coexistent, two-dimensional crystalline structures with distinct hydrogen bond patterns is supported by energy minimizations and molecular dynamics calculations, which show multiple stable structures for this molecule when self-assembled on graphite.

Edge structures for nanoscale graphene islands on Co(0001) surfaces.

Low-temperature scanning tunneling microscopy measurements and first-principles calculations are employed to characterize edge structures observed for graphene nanoislands grown on the Co(0001) surface. Images of these nanostructures reveal straight well-ordered edges with zigzag orientation, which are characterized by a distinct peak at low bias in tunneling spectra. Density functional theory based calculations are used to discriminate between candidate edge structures. Several zigzag-oriented edge structures have lower formation energy than armchair-oriented edges. Of these, the lowest formation energy configurations are a zigzag and a Klein edge structure, each with the final carbon atom over the hollow site in the Co(0001) surface. In the absence of hydrogen, the interaction with the Co(0001) substrate plays a key role in stabilizing these edge structures and determines their local conformation and electronic properties. The calculated electronic properties for the low-energy edge structures are consistent with the measured scanning tunneling images.