Dinuclear Density Functional Theory Study Of The Material Magnetic Properties

In the past several decades,molecular magnetism has been developing so fast and has become a newly arisen front study realm.Molecular magnetism theory is a foundation on explaining physical and chemical phenomena.The Density Functional Theory approach within the Broken Symmetry(DFT-BS) is a valid and practicable apporoach to melecular magnetism of larger systems.In this thesis,we selected chloro-brideged binuclear copper(Ⅱ)(d⁹-d⁹) dimers and studied their magnetism by DFT-BS approach.The following conclusions are botained:1.We computed and studied the magnetism about the chloro-brideged binuclear copper(Ⅱ)(d⁹-d⁹) dimers.We computed theirs' magnetic exchange coupling constant J values by Amsterdan Density Functional(ADF).We choose the right conditions for the calculation.2.We studied the new GGA correlation of KT1 and KT2 to compute the the magnetic exchange coupling constant J.We found that KT1 and KT2 were more accurate than those of commonly used GGA correlation corrections.3.We analysed the dimers Mulliken spin density,overlap population and overlap spin population The unpaired electrons in each compound are delocalized.Their spin delocalized.In magnetic coupling interaction of this system can be studied by DFT-BS approach.There were main magnetic exchange pathways which are from d_x²-y² on Cu(Ⅱ) and p_x on the bridge Cl atom.4.We studied the relation between magnetism and structure of this dimers system.The Magnetic coupling constants 2J show a simple relationship with the structure quantityφ/R.We studied the relation between the J and(e₁-e₂)²,the spin density in its high spin state and the molecular magnetic orbital to explain this phenomenon.