Geometrical structures of (ZnSe) n , n ¼ 3x, (x ¼ 1-4) and (Mn x Zn 2x Se 3x Þ, (x ¼ 1À4Þ clusters were calculated using density functional theory (DFT). Optical/absorption spectra, Raman spectra, HOMO-LUMO gap energy and binding energy of each cluster were calculated. The calculated results show the red shift of the optical/absorption spectra band caused by the manganese atoms doped in ZnSe clusters, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap energy value is decreased. Furthermore, we realized highly monodispersed manganese-doped zinc selenide quantum dots (Mn:ZnSe d-dots) experimentally by using a convenient route. The as-synthesized Mn:ZnSe d-dots were characterized by UV-Vis absorption, photoluminescence (PL), X-ray di®raction (XRD), TEM and HRTEM. The experimental results revealed that the as-prepared Mn:ZnSe d-dots with zincblende structure have an average size of about 3.9 nm.