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Theoretical molecule

Theoretical prediction for Coronene molecule modified with with four nitrogen atoms (here called as 4n-coronene). The files containing information about its geometry, how it was calculated and how the LCAO coefficients were taken are in the folder tests/4N-coronene. Her you can see the geometry of the molecule:

LDA predicted HOMO for this molecule:

and LUMO:

Example test outputs

Example of scans over this molecule, with different probing orbitals and different scanning modes (AFM, STM, dI/dV … ).

Scans at the energy of HOMO:

Scans at the energy of LUMO:

4n-coronene.txt · Last modified: 2017/02/20 16:37 (external edit)