研究目的
To investigate the nonlinear optical properties of 2-methyl-5-nitroaniline (M5NA) and the enhancement of these properties with the addition of silver nanoparticles, using experimental and computational methods.
研究成果
The theoretical and experimental investigations confirm that M5NA exhibits good nonlinear optical properties, which are enhanced by the addition of silver nanoparticles. The study provides detailed vibrational and electronic characterizations, supporting the use of M5NA as an optical limiter and suggesting potential applications in optoelectronics.
研究不足
The study is limited to M5NA and its silver-added variants; other metals or conditions are not explored. Computational methods may have approximations, and experimental measurements are subject to equipment precision and sample purity.
1：Experimental Design and Method Selection:
The study involves synthesis of M5NA crystals by slow evaporation technique, preparation of silver nanoparticles by Lee-Meisel method, and various spectroscopic and computational analyses including DFT, NBO, AIM, Hirshfeld surface analysis, UV-Vis absorption, photoluminescence, and Z-scan measurements.
2：Sample Selection and Data Sources:
M5NA crystals and silver nanoparticles are used as samples. Data sources include single crystal XRD, powder XRD, FTIR, FT-Raman, UV-Vis absorption, photoluminescence spectra, and Z-scan curves.
3：List of Experimental Equipment and Materials:
Equipment includes Bruker-AXS X-ray diffractometer, Rigaku SmartLab powder X-ray diffractometer, PerkinElmer spectrometer, Bruker RFS 27 FT-Raman spectrometer, JASCO UV-visible spectrophotometer, Horiba Jobin Yvon spectrometer, and Q-switched frequency doubled Nd:YAG laser. Materials include M5NA, silver nanoparticles, KBr pellets.
4：Experimental Procedures and Operational Workflow:
Synthesis of M5NA and silver nanoparticles, crystal growth, structure determination, spectral measurements (FTIR, FT-Raman, UV-Vis, PL), Z-scan measurements, and computational analyses (geometry optimization, vibrational analysis, NBO, AIM, Hirshfeld analysis) using Gaussian'09, MOLVIB, NBO, AIMAll, CrystalExplorer software.
5：Data Analysis Methods:
Data analyzed using DFT methods (B3LYP functional with cc-pVTZ and other basis sets), NBO analysis for charge transfer, AIM analysis for intramolecular interactions, Hirshfeld analysis for intermolecular interactions, and fitting of Z-scan data to nonlinear propagation equations.
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X-ray diffractometer
Bruker-AXS
Bruker
Structure determination of M5NA from single crystal XRD data.
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Powder X-ray diffractometer
Rigaku SmartLab
Rigaku
Collection of powder X-ray diffraction pattern of M5NA.
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Spectrometer
PerkinElmer
PerkinElmer
FTIR measurement in the range 4000–400 cm?1 by KBr pellet method.
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FT-Raman spectrometer
Bruker RFS 27
Bruker
Measurement of FT-Raman spectrum of M5NA in the range 4000–50 cm?1.
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UV-visible spectrophotometer
JASCO
JASCO
UV-visible absorption characterization.
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Spectrometer
Horiba Jobin Yvon
Horiba
Obtainment of photoluminescence emission spectrum.
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Laser
Q-switched frequency doubled Nd:YAG laser
Open aperture Z-scan measurements at a wavelength of 532 nm.
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