Figure 6
Examples of MO pairs for electron transport with \(p\le 2\) (LUMO to LUMO+2), depicted with an isosurface of 0.02 a.u. The red, green, and blue boxes indicate the MO pairs in which the two MOs exhibit sufficient overlap (red), one of the relevant MOs is localised on a contacting part of the relevant molecule (green), and both of the relevant MOs are localised far from the contacting part (blue), respectively. The electronic coupling \(|{H}_{ij}^{pq}|\), site energy difference \({\rm{\Delta }}{E}_{ij}^{pq}\), and number of hops between the pth MO of the ith molecule and the qth MO of the jth molecule, \({n}_{ij}^{pq}\) and \({n}_{ji}^{qp}\), for each pair are also provided. \({n}_{ij}^{pq}\) and \({n}_{ji}^{qp}\) are averaged over 30,000 trials of the kMC simulation at F1/2 = 800 V1/2 cm−1/2.
