title: Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu2+ in trigonal M(1-propyltetrazole)6(BF4)2 (M=Zn, Fe) crystals.
abstract: This paper reports the theoretical calculations for the anisotropic and isotropic spin-Hamiltonian parameters (g factors and the hyperfine structure constants) of tetragonal CuN6 octahedral clusters due, respectively, to the static and dynamic Jahn-Teller effects for Cu2+ ion in the trigonal M(=Zn, Fe) sites of M(1-propyltetrazole)6(BF4)2 crystals. The calculations are carried out using the high-order perturbation formulas based on a two-mechanism model, in which besides the contributions to spin-Hamiltonian parameters due to the crystal-field mechanism concerning the crystal-field excited states in the extensively used crystal-field theory, the contributions due to charge-transfer mechanism concerning the charge-transfer excited states (which are neglected in the crystal-field theory) are included. The calculated results are in reasonable agreement with the experimental values. From the calculations the tetragonal elongations ΔR=R//-R⊥ (where R// and R⊥ denote the Cu-N distances parallel with and perpendicular to the C4 axis) of CuN6 octahedral clusters due to Jahn-Teller effect are obtained. The results are discussed.
authors.affiliation: Department of Material Science, Sichuan University, Chengdu 610064, PR China.
authors.forename: Su
authors.initials: S
authors.lastname: Ping
authors.forename: Yang
authors.initials: Y
authors.lastname: Yu-Guang
authors.forename: Yang
authors.initials: Y
authors.lastname: Wei-Qing
authors.forename: Zheng
authors.initials: Z
authors.lastname: Wen-Chen
mesh_terms: D003300:Copper / Q000737:chemistry*; D003460:Crystallization; D004578:Electron Spin Resonance Spectroscopy / Q000379:methods; D005296:Ferrous Compounds / Q000737:chemistry*; D046911:Macromolecular Substances / Q000737:chemistry; D008954:Models, Biological; D008956:Models, Chemical; D008962:Models, Theoretical; D011789:Quantum Theory; D013777:Tetrazoles / Q000737:chemistry*; D017967:Zinc Compounds / Q000737:chemistry*
chemical_list: D005296:Ferrous Compounds; D046911:Macromolecular Substances; D013777:Tetrazoles; D017967:Zinc Compounds; D003300:Copper