Theoretical investigation on structural and magnetic properties of Mn-doped and C co-doped Zn12Se12 nanoclusters

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.

Design of superatomic systems: exploiting favourable conditions for the delocalisation of d-electron density in transition metal doped clusters

Some transition metal atoms are able to contribute all of their d-electrons into a global electronic structure, when the conditions are favourable for the closure of superatomic shells.

A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters

The doping of two Mg atoms on Au-clusters has considerable effects on the structure and stability of gold clusters. The doped clusters enhance the stability of pure Au-clusters as observed from the binding energy plot.