Figure 6: Energy diagram and molecular orbital spatial distribution.
(a) For oxidation state, HOMO level of Aq is the closest to the HOMO levels of Guanine. Hole hops from the left Guanine (non-paired) to Aq, then to the right Guanine (paired with C) as indicated by the red arrows. Molecular orbital spatial distribution indicates the HOMO level mainly localized on Aq. (b) For reduction state, HOMO-1 level of H2Aq is the closest to the HOMO levels of Guanine. Comparing with the oxidation state, the energy alignment between H2Aq and Guanines is better. Molecular orbital spatial distribution also indicates the HOMO-1 level mainly localized on H2Aq. The unit is eV for all the energy levels.
