Electronic Structure Crystallography and Functional Motifs of Materials
Verlag | Wiley-VCH |
Auflage | 2024 |
Seiten | 240 |
Format | 17,8 x 1,8 x 24,7 cm |
Gewicht | 616 g |
Artikeltyp | Englisches Buch |
ISBN-10 | 3527352201 |
EAN | 9783527352203 |
Bestell-Nr | 52735220A |
Contains the fundamental electronic structure concepts of functional materials, important for the studies of the structure-property relationship and structure design of functional materials.
Inhaltsverzeichnis:
CHAPTER 1 OVERVIEW OF ELECTRONIC STRUCTURE CRYSTALLOGRAPHY 1.1 Introduction 1.2 History of Electronic Structure Crystallography 1.3 Basic Descriptors of Electronic Structure 1.4 Experimental Characterization of Electronic StructureReferencesCHAPTER 2 FIRST-PRINCIPLE CALCULATION OF THE ELECTRON DENSITY FUNCTIONS 2.1 Introduction 2.2 Basic Framework and Assumptions of the First-Principle Calculations2.3 Density Matrix and Density Function 2.4 Hartree-Fock (HF) and Kohn-Sham (KS) Methods References CHAPTER 3 TOPOLOGICAL INDICIES AND PROPERTIES OF ELECTRONIC STRUCTURES 3.1 Introduction 3.2 Analysis of Topological Atoms in Molecules 3.3 Chemical Interaction Analysis 3.4 Coarse Graining and Energy Partition of the Density Matrix 3.5 Restricted Space Partition3.6 Intermolecular Interaction EnergyReferences CHAPTER 4 PRINCIPLES OF ELECTRONIC STRUCTURE MEASUREMENT 4.1 Introduction 4.2 Thermal Vibration Analysis 4.3 Scattering Experiments4.4 Refinement Algorithm for Experimental Electronic StructureReferences CHAPTER 5 PSEUDOATOM MODEL 5.1 Introduction 5.2 Independent Atom Model5.3 Kappa Model5.4 Multipole Model5.5 Spin Density Model 5.6 Other Electron Density ModelsReferencesCHAPTER 6 DENSITY MATRIX MODEL6.1 Introduction 6.2 Density Matrix Model6.3 Correlation of Density Matrix to Scattering Experiments6.4 Reconstruction and Refinement of the Density MatrixReferencesCHAPTER 7 ELECTRON WAVEFUNCTION MODELS7.1 Introduction 7.2 X-Ray Constrained Wavefunction (XCW) Model7.3 The X-Ray Constrained Extremely Localized Molecular Orbital MethodReferences CHAPTER 8 FUNCTIONAL ELECTRONIC STRUCTURES AND FUNCTIONAL MOTIF OF MATERIALS8.1 Introduction8.2 Material Functional Motif 8.3 Functional Electronic Structures8.4 Function-oriented Design of Functional MaterialsReferences