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In this study, the zero-field splitting parameters (D, E) and effective exchange integrals (J) for a Mn12/Mn11Cr mixed crystal were evaluated using ab initio molecular orbital (MO) computations based on the hybrid density functional theory (DFT) methods for Mn11Cr∗-acetate cluster (Mn12 and Mn11Cr mixing). In this study, Mn12-acetate, Mn11Cr-acetate, and Mn12−nCrn-acetate clusters were focused on...
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