Figure 1.

Effect of charging fully passivated CdTe NCs on their structure and DOS. (A) Structure of the NCs when 0, 1, 2, 3, and 4 electrons are injected, respectively. The total system is kept neutral by the addition of a potassium cation for each added electron. (B) DOS for each of the NCs, where every line corresponds to an MO. The length of a colored line segment indicates the contribution of the corresponding atom or element to that MO. MOs below the dotted line are occupied, whereas the ones above are unoccupied. If the total number of electrons is even (i.e., for ⟨n⟩ = 0, 2, 4), every MO is occupied by two electrons with opposing spin. If the total number of electrons is odd (⟨n⟩ = 1, 3), the unrestricted calculation leads to a splitting of the spin-up and spin-down orbitals, which are plotted separately on the left- and right-hand side of the graph. As a result, each MO is only occupied by a single electron. (C) Contour plots of the HOMO level of each of the NCs, using a contour plot value of 0.02 e/bohr³.