Magnetic coupling constants J between Cu ions and spin density map for a binuclear complex Cu2(2,2′ bpy)2(4,4′ bpy)2L2 have been calculated by the combination of the broken symmetry approach with the spin project me...Magnetic coupling constants J between Cu ions and spin density map for a binuclear complex Cu2(2,2′ bpy)2(4,4′ bpy)2L2 have been calculated by the combination of the broken symmetry approach with the spin project method under the DFT framework and the effect of nonorthogonality between magnetic α and β orbitals in the broken symmetry solution. The result indicates that using SV/SVP basis sets in the calculation of Gaussian 98 is much better than using LanL2DZ pseudo potential function in above system. It is interesting that calculated J value is quite near to the experimental value in the studies of magnetic susceptibility.展开更多
We report the synthesis and characterization of a single-molecule magnet composed of triangular clusters of dysprosium ions.The structural study shows that the symmetry changes from one polar point group(mm2)at room t...We report the synthesis and characterization of a single-molecule magnet composed of triangular clusters of dysprosium ions.The structural study shows that the symmetry changes from one polar point group(mm2)at room temperature to another polar point group(m)at low temperature.Magnetic studies and theory calculations illustrate that the vortex distribution of magnetic dipoles in the triangular dysprosium clusters forms a toroidal magnetic moment.Interestingly,the analysis of AC magnetic susceptibility reveals the coexistence of three distinct magnetic relaxation processes,corresponding to the Raman,Orbach,and QTM relaxation pathways,respectively.The sum of three modified Debye functions is successfully used to describe the multiple relaxation behavior.展开更多
文摘Magnetic coupling constants J between Cu ions and spin density map for a binuclear complex Cu2(2,2′ bpy)2(4,4′ bpy)2L2 have been calculated by the combination of the broken symmetry approach with the spin project method under the DFT framework and the effect of nonorthogonality between magnetic α and β orbitals in the broken symmetry solution. The result indicates that using SV/SVP basis sets in the calculation of Gaussian 98 is much better than using LanL2DZ pseudo potential function in above system. It is interesting that calculated J value is quite near to the experimental value in the studies of magnetic susceptibility.
基金Project supported by the National Key Research and Development Program of China(Grant No.2021YFA1400303)the National Natural Science Foundation of China(Grant No.12227806)。
文摘We report the synthesis and characterization of a single-molecule magnet composed of triangular clusters of dysprosium ions.The structural study shows that the symmetry changes from one polar point group(mm2)at room temperature to another polar point group(m)at low temperature.Magnetic studies and theory calculations illustrate that the vortex distribution of magnetic dipoles in the triangular dysprosium clusters forms a toroidal magnetic moment.Interestingly,the analysis of AC magnetic susceptibility reveals the coexistence of three distinct magnetic relaxation processes,corresponding to the Raman,Orbach,and QTM relaxation pathways,respectively.The sum of three modified Debye functions is successfully used to describe the multiple relaxation behavior.
