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CuPc model

Calculated with FHI-AIMS, PBE+U functional. Cu 3d orbitals had: U = 7eV. and files for the FHI-AIMS run are in the directory.

Parameters for dI/dV simulations

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.

Output of the test

cupc.txt · Last modified: 2017/02/28 14:32 (external edit)