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1 MICROSTRUCTURAL CHARACTERIZATION OF TIN DIOXIDE THIN FILMS&J.Wang Z.Jiao M.H.Wu C.-H.Shek C.M.L.Wu J.K.L.Lai Z.W.Chen 1

1 Introduction 1

2 Growth and Nucleation of Thin Films 2

3 Multifractal Spectra of SEM Images of Thin Films 11

4 Microstructural Evolution of Nanocrystalline SnO2 Thin Films 16

5 Concluding Remarks 24

6 Acknowledgments 24

References 24

2 MICROSTRUCTURAL EVOLUTION BY IN-SITU TEM OBSERVATIONS AND SIMULATIONS&Hiromi Nakano Hidehiko Tanaka 29

1 Introduction 29

2 In-Situ TEM Observation Method 30

3 In-Situ Measurements of Phase Transitions of Metal Oxides 31

4 In-Situ Observation of Thermal Behavior of BaTiO3 Grains 35

5 In-Situ Observation of Grain Growth of Metal Oxides 38

5.1 Grain Growth of Spherical Grains of BaTiO3 38

5.2 Grain Growth of Faceted Grains of Ba5Nb4O15 40

5.3 New Theory of Grain Growth and Sintering for Simulation 42

6 Summary 45

7 Acknowledgments 45

References 46

3 RAMAN SPECTROSCOPY OF OXIDE MATERIALS&T.Pagnier 49

1 Introduction 49

2 Raman Spectroscopy Basics 50

2.1 The Raman Effect 50

2.2 Raman Spectrometers 53

2.3 Other Vibrational Spectroscopy Techniques 55

3 Structure Determination by Raman Spectroscopy 55

3.1 Basic Structural Characterization 55

3.2 Oxide Mixtures and Solid Solutions 59

4 The Nanostate:Nanopowders and Nanowires 59

4.1 SnO2 Nanopowders 60

4.2 WO3 Nanopowders 62

4.3 Other Oxides 63

4.4 Nanowires,Nanobelts,and Nanoribbons 63

4.5 Mixed Oxides 65

5 Synthesis of Nano-Objects 66

6 Interactions with Gaseous Species 67

7 Calculations of Raman Spectra 72

8 Conclusion 74

References 74

4 MICROSTRUCTURAL AND SURFACE MODELING OF SNO2 USING DFT CALCULATIONS&J.D.Prades A.Cirera G.Korotcenkov B.K.Cho 81

1 Introduction 81

2 DFT-Based Approaches to Simulation and Modeling of Structural Properties and Surface Chemistry of Metal Oxides 83

2.1 Surface and Bulk Models 83

2.2 Bulk Stability 91

2.3 Surface Stability 95

2.4 Stability of Nanoparticles 104

2.5 Chemisorption 108

3 DFT Models and Results Related to SnO2 Characterization 123

3.1 SnO and SnO2 Bulk Properties 124

3.2 SnO2 Surface Properties 127

3.3 Molecular Adsorption 137

3.4 Dopants and Their Role in Structural and Surface Properties of the SnO2 145

4 Conclusion 148

5 Acknowledgments 149

References 149

5 DENSITY FUNCTIONAL THEORY MODELING OF ZNO FOR GAS SENSOR APPLICATIONS&M.J.S.Spencer 163

1 Introduction 163

2 Metal Oxides for Gas Sensing 164

2.1 ZnO for Gas Sensing 167

3 Theoretical Methods for Studying Gas-Sensor Reactions 169

3.1 Density Functional Theory 169

3.2 Theoretical Approach to Studying ZnO Surfaces 170

4 Examples of DFT Studies of Gas-ZnO Sensor Reactions 179

4.1 Nitrogen Oxides(NO,NO2,N2O) 180

4.2 Ethanol(CH3CH2OH) 198

5 Conclusions and Outlook 209

6 Acknowledgments 210

References 210