Fig. 6 | Nature Communications

Fig. 6

From: Exploration of pyrazine-embedded antiaromatic polycyclic hydrocarbons generated by solution and on-surface azomethine ylide homocoupling

Fig. 6

DFT electronic structure comparison of the isolated and Ag(111)-supported diaza-HBC 7c. a Projected p z contributions to the density of states of isolated 7c (blue) and on Ag(111). The Fermi energy (E F) of the isolated molecule has been arbitrarily defined for comparison. b, c Contribution of the highest occupied molecular orbital H ad (at −0.32 eV in a) and (H-1) ad to 7c on Ag(111). d Electron density difference between 7c on Ag(111) and the isolated molecule plus isolated substrate. Red regions represent electron density depletion, whilst blue electron density gain. Atoms are rendered translucent. e, f Highest occupied molecular orbital H and H-1 of isolated 7c. These results suggest that antiaromatic character is preserved on Ag(111)

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