Crystal growth, vibrational, optical, computational, photoluminescence and SHG analyses of lithium l-ascorbate dihydrate crystal

• Published in: Journal of materials research 2023-11, Vol.38 (22), p.4858-4867
• Main Authors: Sathyanarayanan, R., Selvapandiyan, M., Senthilkumar, C., Keerthivasan, T., Srinivasan, M.
• Format: Article
• Language: English
• Subjects: Applied and Technical Physics; Biomaterials; Chemistry and Materials Science; Crystal growth; Cut off wavelength; Dehydration; Density of states; Electron distribution; Energy value; Inorganic Chemistry; Lithium; Materials Engineering; Materials research; Materials Science; Molecular orbitals; Nanotechnology; Photoluminescence; Triclinic crystals
• ISSN: 0884-2914; 2044-5326
• DOI: 10.1557/s43578-023-01199-z

The lithium l -ascorbate dehydrate (LLA) crystal is grown using the solution growth method. The X-ray diffraction analysis shows that the LLA crystal belongs triclinic crystal system. The O–H stretching vibration is noted at 3215 cm −1 in the FTIR spectrum. In the d norm surface blue colour shows the positive intermolecular interaction value. The HOMO energy value is -6.149 eV. It has a UV cut-off wavelength of 288 nm. The density states were calculated using the DOS spectrum. The Mulliken charges vary from 0.433100 to -0.482655. The range of the electron distribution is − 0.114 E0 (red) to 0.114 E0 (blue). The intermolecular interactions are created by the orbitals of σ–σ*, σ*–π*, LP–σ*and LP–π* interactions. The photoluminescence was measured in a range of 350 to 500 nm. The recognition of the positive green SHG signals from the oscilloscope confirms the SHG behaviour of the LLA crystal. Graphical abstract