Figure 5: The second addition of a PP radical to the (9,4)SWNT model. | Nature Communications

Figure 5: The second addition of a PP radical to the (9,4)SWNT model.

From: Molecular interactions on single-walled carbon nanotubes revealed by high-resolution transmission microscopy

Figure 5

(a) Schematic image. (b) Different configurations of the second attachment of the PP radical on the (9,4)SWNT model (C520H20). Red and blue circles represent the sites for the first and second attachments, respectively (the purple dot in a denotes an unpaired electron). (c) Energies of alternative configurations for the second attachment of the PP radical on the (9,4)SWNT model as estimated using DFT calculations at the RB97D/3-21G* level. The binding energy of the second PP was determined according to Ead=E(2PP/(9,4)SWNT)−E(PP/(9,4)SWNT)−E(PP). Note here that the type 1 configuration with the lowest Ead corresponds to the model structure shown in Fig. 3c.

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