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Поиск по журналу

Журнал структурной химии

2013 год, номер 1

INVESTIGATION OF EPR PARAMETERS AND THE LOCAL STRUCTURE OF THE RHOMBIC Cu2+ CENTER IN ZINC FLUORIDE

H.-M. Zhang, X. Wan
Key Laboratory of Nondestructive Test, Ministry of Education, Nanchang Hangkong University, Nanchan 330063, P.R. China
huamingzhang66@gmail.com
Ключевые слова: electron paramagnetic resonance, defect structure, Cu2+, ZnF2
Страницы: 34-39

Аннотация

Based on a cluster approach, the local structure of the rhombic Cu2+ center in a ZnF2crystal is investigated by using the high-order perturbation formulas of electron paramagnetic resonance (EPR) parameters g-factors gi (i = xyz) and hyperfine structure constants Ai  in rhombically compressed octahedral symmetry. According to the studies, the local axial distortion angle Δα' (≈ 2.9°) in the impurity center is found to be by ~2.5° larger than the host value, which is characterized as a contraction and stretching of the parallel and perpendicular bond lengths by about 0.116 Å and 0.058 Å respectively. This results in a more compressed ligand octahedron because of the Jahn—Teller effect via the interaction of the vibrations of impurity-ligand bonds in the Cu2+ center. The reasonableness of the results is also discussed.