材料期刊网

This paper reports on the application of conventional models (the displacement model and the elongation model) and the four-parameter model in detecting the local molecular structure of a coordination complex. By diagonalizing the complete energy matrices, the EPR parameters and optical spectra as well as the local distortion structure for V(3+) ion in the Al(2)O(3) : V(3+) system have been studied using the three models. The four-parameter model is shown to provide a significant improvement over the conventional models. Based on these calculations, it was found that when V(3+) is doped in Al(2)O(3), the distance between upper and lower ligand oxygen plane increases by 0.16097 angstrom and the shifts of O(2)-ions in the upper and lower ligand oxygen planes expand by 0.07076 angstrom and 0.004066 angstrom, respectively. To understand the detailed physical and chemical properties of the doped Al(2)O(3), the contributions of the spin-orbit coupling to the zero-field splitting for V(3+) ion are investigated.