Background:
Mn doped ZnSe low dimensional materials are attractive for different biological labels, gene
silencing and dilute-magnetic device. ZnSe clusters are one of the basic building blocks of quantum dots and even clusterassembled nanodevices, Stable structures of undoped ZnSe clusters were established by previous pioneering work, and the
Mn doped ZnSe clusters had been investigated, but the stable cluster in ferromagnetic state haven't been found yet.
Objective:
Our work mainly concentrates on Mn doped clusters (Mn2Zn10Se12) and C codoped clusters (Mn2Zn10CSe11)
structure, magnetic properties through theoretical calculations.
Methods:
First principle density functional theory calculation with Dmol3 are used to execute all calculations.
Results:
Mn atoms prefer to substitute nearest neighbor Zn atom sites in rhombi part, and C atom prefers to occupy Se atom
sites with shortest Mn-C bond length in Zn12Se12 nanocluster doping. Mn doped clusters (Mn2Zn10Se12) were in
antiferromagnetic states and the most stable C codoped clusters (Mn2Zn10CSe11) were in ferromagnetic states. Magnetic
behavior localized at the 3d orbitals of transitional metal Mn, 4p orbital of atom Se and 2p orbital of C atom. Mn2Zn10Se12
clusters were in antiferromagnetic states as the p-d hybridization introduced Mn-Mn superexchange mechanism. For the
ferromagnetism of Mn2Zn10Se12 nanocluster, hole mediated double exchange mechanism introduced by C atom p-d hole
state hybridization has been suggested.
Conclusion:
The codoping of C atom can stabilize the ferromagnetism of clusters through hole mediated double exchange
mechanism, which may be meaningful for the exploring materials for cluster-assembled spin-electronic devices.
Probing Electronic Wave Functions of Sodium-Doped Clusters: Dyson Orbitals, Anisotropy Parameters, and Ionization Cross-Sections
