Abstract
The structure and magnetic properties of Mo-doped M@(BN)48 (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) clusters were calculated at BPW91/LanL2DZ level. The magnetic nature of the clusters M@(BN)48 significantly changed when doping with Mo atom, except for Co@(BN)48. Only the magnetic moment for the CrMo@(BN)48 cluster was decreased to zero. Thus, M@(BN)48 clusters can be selected as the model system to detect Mo atom by the change of the magnetic moment.
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