材料期刊网

A simple theoretical method is introduced for studying the local molecular structure of the (MnO(6))(10) coordination complex. By diagonalizing the complete energy matrices of the electro-electron repulsion, the ligand field and the spin-orbit coupling for a d(5) configuration ion in a trigonal ligand field, the local distortion structure of the (MnO(6))(10) coordination complex for Mn(2-) ions in A PCC:Mn(2+) (PCC) - {[(CH(3))(2)N](2)OPOPO[N(CH(3))(2)](2)} (ClO(4))(2), A - Mg, Zn) complex systems is investigated. Both the second-order zero field splitting parameters b(2)(0) and the fourth-order zero field splitting parameter b(4)(0) are taken simultaneously in the structural investigation. From electron paramagnetic resonance (EPR) calculations, the local structure parameters R = 2.18 angstrom, theta = 56.38 degrees for Mn(2) ions in Mg PCC Mn(2+) and R = 2.20 angstrom, theta = 56.52 degrees for Mn(2+) complex systems are determined, respectively. It is found that the theoretical calculation results of the BPR spectra for Mn(2+) ions in A PCC:Mn(2+) complex systems are in good agreement with the experimental values. (c) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim