Terminating the tip of an atomic force microscope with a CO molecule allows data to be acquired with a well-known and inert apex. Previous studies have shown conflicting results regarding the electrostatic interaction, indicating in some cases that the negative charge at the apex of the CO dominates, whereas in other cases the positive charge at the end of the metal tip dominates. To clarify this, we investigated [Formula: see text](111). [Formula: see text] is an ionic crystal and the (111) surface does not possess charge inversion symmetry. Far from the surface, the interaction is dominated by electrostatics via the negative charge at the apex. Closer to the surface, Pauli repulsion and CO bending dominate, which leads to an unexpected appearance of the complex 3-atom unit cell. We compare simulated data in which the electrostatics are modeled by point particles versus a charge density calculated by DFT. We also compare modeling Pauli repulsion via individual Lennard-Jones potentials versus a total charge density overlap. In doing so, we determine forcefield parameters useful for future investigations of biochemical processes.

• Publikační typ
• časopisecké články MeSH
• práce podpořená grantem MeSH

We investigated single-layer graphene on SiC(0001) by atomic force and tunneling current microscopy, to separate the topographic and electronic contributions from the overall landscape. The analysis revealed that the roughness evaluated from the atomic force maps is very low, in accord with theoretical simulations. We also observed that characteristic electron scattering effects on graphene edges and defects are not accompanied by any out-of-plane relaxations of carbon atoms.

• Klíčová slova
• AFM, STM, SiC, electron scattering, graphene,
• Publikační typ
• časopisecké články MeSH