In the present study, L-alanine crystal is grown with cobalt chloride as dopant by low temperature solution growth using slow evaporation technique at room temperature. The lattice parameters of the grown pure and cobalt chloride doped L-alanine crystals were determined by the single crystal X-ray diffraction technique. The presence of the elemental composition such as cobalt chloride present in the L-alanine lattice was confirmed by energy dispersive X-ray analysis. The optical transmittance, absorbance, reflectance was measured and used to study the optical properties of the pure and doped L-alanine crystal. The pure L-alanine crystal has high optical transmittance in the whole visible range and UV transparency with lower cutoff wavelength at 240[Formula: see text]nm. By adding cobalt chloride to L-alanine crystal, the transmittance decreases the value of cutoff shifts to the higher wavelengths. Nonlinear optical studies reveal that the SHG efficiency and laser damage threshold energy increases when the L-alanine crystal is doped with cobalt chloride. From microhardness studies, it is observed that the cobalt chloride doped L-alanine crystal is harder than the pure crystal.
In this work, we report the combined experimental and theoretical study on molecular structure and vibrational spectra of nonlinear optical crystal L-alanine cadmium chloride (LACC). The single X-ray diffraction studies have revealed that the compound crystallizes in monoclinic system C2 space group with cell parameters [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]. FTIR and Raman spectra of the nonlinear optical materials LACC have been recorded and analyzed. The optimized geometric bond length and bond angles are obtained with the help of density functional theory (DFT) (B3LYP) calculation. The optimized geometric bond lengths and bond angles obtained by using DFT show good agreement with the experimental data. Using the natural bond orbital analysis the electronic effect and hydrogen bonding were confirmed. The HOMO–LUMO energy gap and the first order hyperpolarizability were calculated and it supports the nonlinear optical activity of LACC crystal.
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