2003年第1版以来直到2009年底的重要进展，都已纳入本书新版中。重要的概念（例如，分子力学、从头计算、半经验及密度泛函理论）都辅以其扼要的历史背景和顶尖科学家的人物介绍。计算化学基础理论构架的阐述都配以清晰的计算实例。增加了第1版未涉及的内容，例如，溶剂化效应，如何做CASSCF计算，过渡元素等。每章章末附有习题，用于测试读者的理解程度。至于较难的习题，其中有些没有直接明确解的，可到书末寻找答案。附有大量参考文献，可以帮助读者核查所有关键论点的基础，启发深入思考。使得本书不仅是教科书，还是一部极具参考价值的科学著作。本书特别适合计算化学和理论化学专业的高年级本科生和研究生、科研院所和企业从事计算化学相关领域的专业人员，同时也可用于自学和指导用书。
样章试读
目录
- Preface
Chapter 1. WHAT IS MATERIALS CHEMISTRY?
1.1 HISTORICAL PERSPECTIVES
1.2 CONSIDERATIONS IN THE DESIGN OF NEW MATERIALS
1.3 DESIGN OF NEW MATERIALS THROUGH A'CRITICAL THINKING'APPROACH
Chapter 2. SOLID-STATE CHEMISTRY
2.1 AMORPHOUS VS. CRYSTALLINE SOLIDS
2.2 TYPES OF BONDING IN SOLIDS
2.2.1 Ionic Solids
2.2.2 Metallic Solids
2.2.3 Covalent Network Solids
2.2.4 Molecular Solids
2.3 THE CRYSTALLINE STATE
2.3.1 Crystal Growth Techniques
2.3.2 Crystal Structures
2.3.3 Crystal Symmetry and Space Groups
2.3.4 X-Ray Diffraction from Crystalline Solids
2.3.5 Crystal Imperfections
2.3.6 Physical Properties of Crystals
2.3.7 Bonding in Crystalline Solids:Introduction to Band Theory
2.4 THE AMORPHOUS STATE
2.4.1 Sol-Gel Processing
2.4.2 Glasses
2.4.3 Cementitious Materials
2.4.4 Ceramics
Chapter 3. METALS
3.1 MINING AND PROCESSING OF METALS
3.1.1 Powder Metallurgy
3.2 METALLIC STRUCTURES AND PROPERTIES
3.2.1 Phase Behavior of Iron-arbon Alloys
3.2.2 Hardening Mechanisms of Steels
3.2.3 Stainless Steels
3.2.4 Nonferrous Metals and Alloys
3.3 METAL SURFACE TREATMENTS FOR CORROSION RESISTANCE
3.4 MAGNETISM
3.5 REVERSIBLE HYDROGEN STORAGE
Chapter 4. SEMICONDUCTORS
4.1 PROPERTIES AND TYPES OF SEMICONDUCTORS
4.2 SILICON-BASED APPLICATIONS
4.2.1 Silicon Wafer Production
4.2.2 Integrated Circdits
4.3 LIGHT-EMITTING DIODES:THERE IS LIFE OUTSIDE OF SILICON!
4.4 THERMOELECTRIC(TE)MATERIALS
Chapter 5. POLYMERIC MATERIALS
5.1 POLYMER CLASSIFICATIONS AND NOMENCLATURE
5.2 POLYMERIZATION MECHANISMS
5.2.1 Addition Polymerization
5.2.2 Heterogeneous Catalysis
5.2.3 Homogeneous Catalysis
5.2.4 Step-Growth Polymerization
5.2.5 Dendritic Polymers
5.2.6 Polymerization via'Click'Chemistry
5.3 'SOFT MATERIALS'APPLICATIONS:STRUCTURE VS. PROPERTIES
5.3.1 Biomaterials Applications
5.3.2 Conductive Polymers
5.3.3 Molecular Magnets
5.4 POLYMER ADDITIVES
5.4.1 Flame Retardants
Chapter 6. NANOMATERIALS
6.1 NANOTOXICITY
6.2 WHAT IS'NANOTECHNOLOGY'?
6.3 NANOSCALE BUILDING BLOCKS AND APPLICATIONS
6.3.1 Zero-Dimensional Nanomaterials
6.3.2 One-Dimensional Nanostructures
6.3.3 Two-Dimensional Nanostructures:The'Graphene Frontier'
Chapter 7. MATERIALS CHARACTERIZATION
7.1 OPTICAL MICROSCOPY
7.2 ELECTRON MICROSCOPY
7.2.1 Electron Sources
7.2.2 Transmission Electron Microscopy(TEM)
7.2.3 Scanning Electron Microscopy(SEM)
7.3 SURFACE CHARACTERIZATION TECHNIQUES BASED ON PARTICLE BOMBARDMENT
7.3.1 Photoelectron Spectrocopy(PES)
7.3.2 X-ray Absorption Fine Structure(XAFS)
7.3.3 lon-Bombardment Techniques
7.3.4 Atom-Probe Tomography(APT)
7.4 SCANNING PROBE MICROSCOPY(SPM)
7.5 BULK CHARACTERIZATION TECHNIQUES
APPENDIX A
APPENDIX B
APPENDIX C
C.1 CHEMICAL VAPOR DEPOSITION OF CARBON NANOTUBES
C.1.1 Background Information
C.1.2 Procedure
C.2 SUPERCRITICAL FLUID FACILITATED GROWTH OF COPPER AND ALUMINUM OXIDE NANOPARTICLES
C.2.1 Procedure
C.3 SYNTHESIS AND CHARACTERIZATION OF LIQUID CRYSTALS
C.3.1 Procedure
C.4 TEMPLATE SYNTHESIS AND MAGNETIC MANIPULATION OF NICKEL NANOWIRES
C.4.1 Procedure
C.5 INTRODUCTION TO PHOTOLITHOGRAPHY
C.5.1 Procedure
C.6 SYNTHESIS OF GOLD NANOCLUSTERS
C.6.1 Procedure
C.7 SYNTHESIS OF POROUS SILICON
C.7.1 Procedure
C.8 SOLID-LIQUID-SOLID(SLS)GROWTH OF SILICON NANOWIRES
C.8.1 Procedure
C.9 SYNTHESIS OF FERROFLUIDS
C.10 METALLURGY/PHASE TRANS FORMATIONS
C.11 HEAT TREATMENT OF GLASS CERAMICS
Index
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