2nd International Conference on Materials Science and Technology | |
Vibrational, Spectral Investigation of Nonlinear Optical L-Isocleucine D-Alanine: Experimental and Theoretical Confirmation | |
Vincent Femilaa, R.^1 ; Geetha, P.^1,2 ; Madhavan, J.^1 | |
Department of Physics, Loyola College, Tamilnadu Chennai, India^1 | |
Department of Physics, Quaid-E-Millath Government College for Women, TamilNadu Chennai, India^2 | |
关键词: DFT computations; Equilibrium geometries; First hyperpolarizabilities; Fourier transform infrared; Non-linear optical; Nonlinear crystals; Solvent evaporation techniques; Vibrational wave numbers; | |
Others : https://iopscience.iop.org/article/10.1088/1757-899X/360/1/012046/pdf DOI : 10.1088/1757-899X/360/1/012046 |
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来源: IOP | |
【 摘 要 】
Optically transparent amino acid based nonlinear crystal of L-Isoleucine D-Alanine (LIDA) was grown from its aqueous solution by slow solvent evaporation technique. The material was studied in-depth by using vibrational spectrum and density functional theory (DFT). The Fourier transform infrared (FT-IR) spectrum was recorded in the range 4000 cm-1 - 450 cm-1. Meanwhile, the DFT computations are performed at B3LYP/6-31G+ (d, p) level to obtain equilibrium geometry, vibrational wave numbers and first hyperpolarizability. The scaled theoretical wave numbers are also shown to be in good agreement with experimental data. From the UV-Vis spectrum the transmittance abilities of the crystal were studied. The band gap of the material was determined from the Tauc plot.
【 预 览 】
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Vibrational, Spectral Investigation of Nonlinear Optical L-Isocleucine D-Alanine: Experimental and Theoretical Confirmation | 584KB | download |