Relation with Pair Distribution Function (PDF)

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Table of contents

Chapter 1 Introduction
Chapter 2 Experimental methods for molecular and nanoscale structural determination
2.1 X-ray and neutron total scattering
2.1.1 Coherent Scattering Intensity
2.1.2 The Total Structure Function
2.1.3 Relation with Pair Distribution Function (PDF)
2.1.4 Data Collection
2.1.4.1 Reduce the Experimental Errors
2.1.4.1.1 Termination Errors
2.1.4.1.2 Data statistics and Collection time
2.1.4.1.3 Instrumental resolution
2.1.4.2 Diffraction configurations :
2.1.5 Data Reduction
2.1.5.1 Multiplicative corrections
2.1.5.1.1 Absorption
2.1.5.1.1 Polarization correction
2.1.5.1.1 Considering to Laboratory Source
2.1.5.2 Additive corrections
2.1.5.2.1 Incoherent scattering
2.1.5.2.2 Multiple scattering
2.1.5.2.3 Background Subtraction
2.2 Solid state NMR spectroscopy
2.3 IR and UV spectroscopy
2.4 Photoluminescence
2.5 Adsorption
Chapter 3 Structural Modeling
3.1 The Debye Function analysis (DFA)
3.2 Pair distribution function (PDF)
3.2.1 Calculating PDF from a model
3.2.2 Consider finite Q-range
3.2.3 Thermal motion
3.2.4 Instrumental resolution
3.2.5 PDF of nanoparticles
3.2.6 Related functions
3.3 The reverse Monte Carlo Method
Chapter 4 Synthesis and multiscale structural analysis of photoswitchable molecular hybrid materials
4.1 Sample preparation
4.1.1 Post-doping
4.1.2 Pre-doping
4.2 Average crystal structure of the bulk material Na2[Fe(CN)5NO]·2H2O
4.3 Evidence of photoswitchable properties
4.4 The PDF and d-PDF experiments for the bulk and SNP@1nm SiO2 monolith
4.4.1 PDFs of bulk SNP
4.4.2 PDFs of amorphous SiO2 matrix
4.4.3 Fingerprint of SNP@SiO2 hybrids
4.5 The Solid State NMR….
4.5.1 Structure of amorphous SiO2 host
4.5.2 Structure and dynamics of the SNP guest
4.5.3 Hydration of the nanocomposite SNP@SiO2 xerogel
4.6 Multiscale structural analysis of SNP@SiO2 (1nm, 5nm, 11nm): the structural aspect-pore size and organisation relationship
4.6.1 Problems of SNP crystallized on monolith surface
4.6.2 SNP@SiO2 (5nm) .
4.6.3 Pre-doping SNP@SiO2 nanocomposites
4.7 Conclusion..
Annex
Chapter 5 Structural investigation and photoluminescent properties of embedded neodymium complex
5.1 Sample preparation
5.2 Average crystal structure of the bulk material [NdCl2(H2O)6]Cl-
5.3 Optical properties
5.3.1 UV-visible spectroscopy
5.3.2 IR spectroscopy
5.3.3 Photoluminescence
5.4 Total scattering methods
5.4.1 Differential pattern
5.4.2 Structure of embedded Nd3+ complexes
5.4.3 Debye function analysis
5.5 Conclusion
Annex
General conclusion and perspectives