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4n-coronene [2017/02/20 16:30] krejcio created |
4n-coronene [2017/02/20 16:37] |
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- | == Theoretical molecule == | ||
- | Theoretical prediction for Coronene molecule modified with with four nitrogen atoms : | ||
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- | {{:4n-coronene.png|}} | ||
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- | LDA predicted HOMO for this molecule: | ||
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- | {{:4n-corornene_homo.png|}} | ||
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- | and LUMO: | ||
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- | {{:4n-coronene_lumo.png|}} | ||
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- | == Example test outputs == | ||
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- | Example of scans over this molecule, with different probing orbitals and different scanning modes (AFM, STM, dI/dV ... ). | ||
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- | Scans at the energy of HOMO: | ||
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- | {{:homo_energy_far.png|}} | ||
- | {{:homo_energy_close.png|}} | ||
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- | Scans at the energy of LUMO: | ||
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- | {{:lumo_energy_far.png|}} | ||
- | {{:lumo_energy_close.png|}} |