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The exchange coupling of a group of 3 dinuclear sandwich-type polyoxomolybdates [MM(AsMo7O27)2]12-with MM= CrCr,FeFe,FeCr are theoretically predicted from combined DFT and broken-symmetry (BS) approach.Eight different XC functionals are utilized to calculate the exchange-coupling constant J from both the full crystalline structures and model structures of smaller size.