To search for stable structural units of low dimensional dilute magnetic semiconductor materials, Cr-doped and C/N co-doped Zn12Se12 clusters were investigated with first principle all electron calculations. In geometry-optimized Cr2Zn10Se12 nanoclusters, two Cr atoms substituted the nearest Zn atom sites in the rhombus part. Energy analysis indicated that the ground state of Cr2Zn10Se12 nanoclusters tends to be a weak ferromagnetic coupling state originating from the electron hybridization of the Cr-3d, Cr-4s and Se-4p orbitals. In C/N co-doped Cr2Zn10CSe11/Cr2Zn10NSe11 nanoclusters, the C/N ...
