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1 article(s) from Tarrat, Nathalie

Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study

Hao Tang,
Nathalie Tarrat,
Véronique Langlais and
Yongfeng Wang

Beilstein J. Nanotechnol. 2017, 8, 2484–2491, doi:10.3762/bjnano.8.248

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Figure 1: Low-symmetry FeTPP conformations: a) ideal (D₄_h); b) saddle (D₂_d); c) twist (S₄); d) deckchair (C₂_h...

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Figure 2: Activation energy to pass from the twist form (S₄) to the saddle shape (D₂_d) and from the saddle sh...

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Figure 3: a) T-type (saddle conformation) and b) π–π-type (deckchair conformation) arrangements of FeTPP in 2...

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Figure 4: calculated activation barrier between HS (S = 2) and IS (S = 1) of a FeTPP molecule in C_2h conforma...

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Figure 5: Conformation of the central porphyrin core in a) HS state; b) IS state (phenyl rings were omitted f...

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Figure 6: Calculated activation barrier between HS (S = 2) and IS (S = 1) of FeTPP (C₂_h conformation) adsorbe...

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Figure 7: Spin-resolved PDOS on d-orbitals of the Fe atom of HS FeTPP (a) at the fcc site of Au(111) and (b) ...

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Figure 8: Spin-resolved PDOS of FeTPP. a) free molecule (red), adsorbed on fcc site of b) Au(111) (green), c)...

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Published 23 Nov 2017

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