Tests
Calculated with FireballTG,McWEDA-LDA functional. The slab has 6 Si layers + 1 hydrogen passivating layer. Only Γ k-point was used
Simulations were proceed s,p and d valence electrons on the sample and s orbital on the last atom of the rigid tip apex. All the showed images are constant height scans taken 5Â above the highest adatom of the sample. Three types of simulations were performed - dI/dV simulation, standard STM (when the tunnelling barrier is changing in one to one correspondence with the applied sample bias) and flat STM (when the barrier was not changing with the applied bias).
Calculated with FHI-AIMS, PBE+U functional. Cu 3d orbitals had: U = 7eV. control.in and geometry.in files for the FHI-AIMS run are in the directory.
Simulations were proceed s,p and d valence electrons on the sample and s orbital on the last atom of the rigid tip apex. The showed image is a dI/dV scan constant height scans taken 1Â above the molecule.
