التفاصيل البيبلوغرافية
| العنوان: |
EPR and EDAX Studies on as-synthesized VO2+ doped C3H9Br2CdNo3 single crystal by facile slow evaporation technique and spin Hamiltonian and molecular orbital analysis |
| المؤلفون: |
N.NITHIYA, P. VICKRAMAN |
| المصدر: |
International Journal of Mechanical Engineering, 7(2), 2138-2148, (2022-03-09) |
| بيانات النشر: |
Zenodo |
| سنة النشر: |
2022 |
| المجموعة: |
Zenodo |
| مصطلحات موضوعية: |
metal-organic compound, alanine cadmium bromide monohydrate, EPR, spin Hamiltonian parameters |
| الوصف: |
In the present study Vanadium oxide (VO2+), a paramagnetic transition metalion (as a dopant), impregnated into β-alanine cadmium bromide monohydrate (ACBM), a diamagnetic host lattice have been used in different weight ratios to grow well-defined single crystals through slow evaporation technique at room temperature. These as-synthesized single crystals have been subjected to Electron Paramagnetic Resonance (EPR) characterization at three mutually orthogonal crystalline planes i.eab, bc and ca planes. The EPR theoretical and experimental data profile on these samples reveal that single crystals local symmetry is found to be monoclinic and the localization symmetry of the dopant is substitutional affirmed by angular variation and spin Hamiltonian parameters calculations. Further molecular orbital analysis brings forth the energy level of VO2+ as it is found to be d 22. The VO2+ coordination onto the metal lattice has been understood through spin density function associated with d-electron i.e the dipolar hyperfine coupling constant (P) is found to be 270 , fermi contact term (k) as 0.370 and covalency parameter (α2 ) as 0.716 asserts that VO2+ localized sharing with metal ligands is of 75% and 25% of it delocalization with later . The complexation of host and guest are confirmed by FTIR and SEM/EDAX. The as responded EPR single crystal is furtherance subjected to optical absorbance studies by UV-Vis-NIR spectrum and the result shows that there is no absorption found in the entire UV and visible region reveal the optical quality of the ACBM single crystal proves to be a high degree of transparency confirming the NLO nature of the crystal. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
English |
| Relation: |
https://doi.org/10.5281/zenodo.6345542; https://doi.org/10.5281/zenodo.6345543; oai:zenodo.org:6345543 |
| DOI: |
10.5281/zenodo.6345543 |
| الاتاحة: |
https://doi.org/10.5281/zenodo.6345543 |
| Rights: |
info:eu-repo/semantics/openAccess ; Creative Commons Attribution 4.0 International ; https://creativecommons.org/licenses/by/4.0/legalcode |
| رقم الانضمام: |
edsbas.AC004726 |
| قاعدة البيانات: |
BASE |