Fig. 5 | Nature Communications

Fig. 5

From: Molecular engineering of organic semiconductors enables noble metal-comparable SERS enhancement and sensitivity

Fig. 5

Computational analysis. a Highest occupied molecular orbital (HOMO) topologies of the indicated semiconductor/MB at the INDO/SCI level. b Optimized geometries at the ωB97X-D/cc-pVTZ level of DFH-nT molecules studied to assess the effect of the π-backbone length. c Excited-state energies of DFH-nT/MB complexes as a function of the nT extension, computed at the INDO/SCI level. The color of each state indicates its charge-transfer (CT) character.

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