Figure 1

(a) and (b) An atomic model of a ${\mathrm{Cd}}_{79}{\mathrm{Se}}_{68}$ nanocrystal in two different perspectives. The Cd atoms are colored gray, Se atoms are lightly shaded, and the small atoms are at the surface and correspond to the capping atoms. The number labels the Cd atom to be substituted by Mn. (c) The change in total energy of the ${\mathrm{Cd}}_{78}{\mathrm{Se}}_{68}\mathrm{Mn}$ nanocrystal as Mn moves toward the surface. (d) A plot of the self-consistent potential $V_{\mathrm{SCF}}$ (averaged in the plane perpendicular to the plotting direction). The troughs in the potential correspond to Se atoms, while the peaks correspond to the Cd atoms for the (100) direction and the shoulders close to the peaks are the positions of the Cd atoms for the (111) direction. The dotted lines indicate the boundary of the nanocrystal.Reuse & Permissions

Figure 2

The diffusion pathway of a Mn interstitial defect inside a ${\mathrm{Cd}}_{31}{\mathrm{Se}}_{28}$ nanocrystal and in bulk CdSe. Several optimized geometries of the diffusion pathway are illustrated. The Mn atoms are heavily shaded.Reuse & Permissions

Figure 3

A contour plot of (a) the defect wave function in the energy gap for a ${\mathrm{Cd}}_{31}{\mathrm{Se}}_{28}$ nanocrystal and (b) the lowest unoccupied molecular orbital of bulk CdSe with Mn interstitial defect.Reuse & Permissions

Figure 4

(a) The vibration density of states of a ${\mathrm{Cd}}_{31}{\mathrm{Se}}_{28}$ nanocrystal. (b) The participation ratio of the vibrational modes in (a).Reuse & Permissions