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. 2021 Oct 26;125(43):23968–23975. doi: 10.1021/acs.jpcc.1c07464

Figure 1.

Figure 1

Reduction of a CdSe QD as a result of increasing electron charging. (A) Structure of the QD when 1–4 electrons are injected. The addition of one K+ counterion per injected electron ensures the total system remains uncharged. For n = 3 and n = 4 the additional K+ ions are not visible as they are located on the backside of the QD. (B) DOS for each of the structures. Each horizontal line corresponds to an MO. The length of each colored line segment indicates the relative contribution of an element or specific atom to that MO. For systems with an odd total number of electrons, unrestricted calculations were used. This results in two distinct densities of states for spin-up and spin-down orbitals, which are shown on the left and right side of the graph, respectively. MOs below the dashed line are filled, and MOs above the line do not contain electrons.