Abstract
To determine the effective spin model of the nano scale ferrimagnetic ring [Mn(hfac) 2NITPh] 6 abbreviated as Mn 6R 6, we propose a new criterion that the model should reproduce spatial configuration of the local spin densities of the reference system calculated by the hybrid density functional theory. The new prescription to Mn 6R 6 is successfully applied to clarify that the effective spin model consists of not only the nearest neighbor antiferromagnetic interaction but also the next nearest neighbor antiferromagnetic interaction which causes frustration in the spin system. The present result suggests that the spatial configuration of the spin densities gives an essential information for the determination of the effective spin model.
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