Density functional theory studies of the magnetostructural correlations in the cyano-bridged Mo2Ni and Mo2Ni3 systems

作者：Zhang Yi Quan^*; Luo Cheng Lin

来源：European Journal of Inorganic Chemistry, 2008, (13): 2199-2206.

DOI：10.1002/ejic.200800017

• molecular magnetism
• density functional calculations
• broken symmetry
• cyano-bridged systems
• molybdenum

A theoretical density functional study of the magnetostructural correlations in a series of cyano-bridged MoNi systems is presented. Our calculations by two approaches with several local density approximations (LDAs) and generalized gradient approximations (GGAs) show that: (1) the influence of the next-nearest-neighbor MoMo interactions on the MoNi interactions can be omitted; (2) the MoNi interactions strengthen with an increase in the Ni-N-brid-C-brid angle in the range 135 degrees to 175 degrees for all the functionals; (3) increasing the number of exchange coupling interactions from one to two will decrease the ferromagnetic MoNi interactions, but the influence of further increasing the number of exchange coupling interactions from two to three or four on the MoNi interactions is very small, because the peripheral units do not surround the same central metal ion in the MoNi systems that we investigated. Kahn's theory was used to interpret the above results.

• 出版日期2008-5
• 单位南京师范大学