化学传感器：仿真与建模 第1卷 金属氧化物的显微结构表征与建模（上）

PREFACE ABOUT THE EDITOR CONTRIBUTOR8 1 MICR08TRUCTURAL 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 Introduction 2 Growth and Nucleation of Thin Films 3 Multifractal Spectra of SEM Images of Thin Films 4 Microstructural Evolution of Nanocrystalline Sn02 Thin Films 5 Concluding Remarks 6 Acknowledgments References 2 MICROSTRUCTURAL EVOLUTION BY IN-SITU TEM OB8ERVATIONS AND SIMULATIONS Hiromi Nakano Hidehiko Tanaka 1 Introduction 2 In-Situ TEM Observation Method 3 In-Situ Measurements of Phase Transitions of Metal Oxides 4 In-Situ Observation of Thermal Behavior of BaTiO3 Grains 5 In-Situ Observation of Grain Growth of Metal Oxides 5.1 Grain Growth of Spherical Grains of BaTi03 5.2 Grain Growth of Faceted Grains of Ba5Nb4015 5.3 New Theory of Grain Growth and Sintering for Simulation 6 Summary 7 Acknowledgments References 3 RAMAN SPECTROSCOPY OF OXIDE MATERIALS T.Pagnier 1 Introduction 2 Raman Spectroscopy Basics 2.1 The Raman Effect 2.2 Raman Spectrometers 2.3 Other Vibrational Spectroscopy Techniques 3 Structure Determination by Raman Spectroscopy 3.1 Basic Structural Characterization 3.2 Oxide Mixtures and Solid Solutions 4 The Nanostate: Nanopowders and Nanowires 4.1 Sn02 Nanopowders 4.2 W03 Nanopowders 4.3 Other Oxides 4.4 Nanowires, Nanobelts, and Nanoribbons 4.5 Mixed Oxides 5 Synthesis ofNano-Objects 6 Interactions with Gaseous Species 7 Calculations ofRaman Spectra 8 Conclusion References 4 MICROSTRUCTURAL AND SURFACE MODELING OF SN02 USING DFT CALCULATIONS J.D. Prades A.arera G.Korotcenkov B.K.Cho 1 Introduction 2 DFT-Based Approaches to Simulation and Modeling of Structural Properties and Surface Chemistry of Metal Oxides 2.1 Surface and Bulk Models 2.2 Bulk Stability 2.3 Surface Stability 2.4 Stability of Nanoparticles 2.5 Chemisorption 3 DFT Models and Results Related to SnO2 Characterization 3.1 SnO and SnO2 Bulk Properties 3.2 SnO2 Surface Properties 3.3 Molecular Adsorption 3.4 Dopants and Their Role in Structural and Surface Properties of the SnO2 4 Conclusion 5 Acknowledgments References 5 DENSITY FUNCTIONAL THEORY MODELING OF ZNO FOR GAS SENSOR APPLICATIONS M. J. S. Spencer 1 Introduction 2 Metal Oxides for Gas Sensing 2.1 ZnO for Gas Sensing 3 Theoretical Methods for Studying Gas-Sensor Reactions 3.1 Density Functional Theory 3.2 Theoretical Approach to Studying ZnO Surfaces 4 Examples of DFT Studies of Gas-ZnO Sensor Reactions 4.1 Nitrogen Oxides (NO, NO2, N20} 4.2 Ethanol (CH3CH2OH) 5 Conclusions and Outlook 6 Acknowledgments References INDEX