材料期刊网

This paper reports the theoretical calculations for the anisotropic and isotropic spin-Hamiltonian parameters (g factors and the hyperfine structure constants) of tetragonal CuN(6) octahedral clusters due, respectively, to the static and dynamic Jahn-Teller effects for Cu(2+) ion in the trigonal M(=Zn, Fe) sites of M(1-propyltetrazole)(6)(BF(4))(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 Delta R= R(parallel to) R(perpendicular to) (where R(parallel to) and R(perpendicular to) denote the Cu-N distances parallel with and perpendicular to the C(4) axis) of CuN(6) octahedral clusters due to Jahn-Teller effect are obtained. The results are discussed. (C) 2010 Elsevier B.V. All rights reserved.