Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations : Figure 5

(a)

(b)

Figure 5: Density of states of hydrogenated GaAs nanocrystal cluster (a), and hydrogenated GaAs nanocrystal cluster with an oxygen atom replacing two hydrogen surface atoms (b). Hartree-Fock theory is used in the calculations. Density of states is collected in intervals of 0.01 Hartree (0.27211 eV).