Electronic Structure Crystallography and Functional Motifs of Materials

ISBN-13: 9783527352203 / Angielski / Twarda / 2024 / 272 str.

Guocong Guo;Xiaoming Jiang

Opis

Detailed resource on the method of electronic structure crystallography for revealing the experimental electronic structure and structure-property relationships of functional materials Electronic Structure Crystallography and Functional Motifs of Materials describes electronic structure crystallography and functional motifs of materials, two of the most challenging topics to realize the rational design of high-performance functional materials, emphasizing the physical properties and structure-property relationships of functional materials using nonlinear optical materials as examples. The text clearly illustrates how to extract experimental electronic structure information and relevant physicochemical properties of materials based on the theories and methods in X-ray crystallography and quantum chemistry. Practical skills of charge density studies using experimental X-ray sources are also covered, which are particularly important for the future popularization and development of electron structure crystallography. This book also introduces the related theories and refinement techniques involved in using scattering methods (mainly X-ray single-crystal diffraction, as well as polarized neutron scattering and Compton scattering) to determine experimental electronic structures, including the experimental electron density, experimental electron wavefunction, and experimental electron density matrix of crystalline materials. Electronic Structure Crystallography and Functional Motifs of Materials includes information on: Basic framework and assumptions of the first-principle calculations, density matrix and density function, and Hartree-Fock (HF) and Kohn-Sham (KS) methods Analysis of topological atoms in molecules, chemical interaction analysis, coarse graining and energy partition of the density matrix, and restricted space partition Principles of electronic structure measurement, including thermal vibration analysis, scattering experiments, and refinement algorithm for experimental electronic structure Independent atom model, multipole model, X-ray constrained wavefunction model, and other electron density models Electronic Structure Crystallography and Functional Motifs of Materials is an ideal textbook or reference book for graduate students and researchers in chemistry, physics, and material sciences for studying the structures and properties of functional crystalline materials.

Spis treści

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

O autorze

Prof. Guo-Cong Guo is Director of the State Key Lab of Structural Chemistry at Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences, Fuzhou, P. R. China. He obtained his Ph.D. from the Chinese University of Hong Kong under the supervision of Professor Thomas Chung Wai Mak in 1999. His main research interests include structural chemistry and functional materials (photochromic, nonlinear optical, and nano-catalytic materials).Ass. Prof. Xiao-Ming Jiang received his Ph.D. in 2011 from the Fujian Institute of Research on the Structure of Matter with a major in inorganic chemistry, the Chinese Academy of Sciences. Then he worked as a postdoctoral fellow at the School of Physics at Nanjing University and the School of Chemistry at the Technical University of Munich (Germany) in sequence. In 2016, he joined FJIRSM and focused his research interests on the experimental electronic structure study of functional materials covering nonlinear optical, magnetic, and ferroelectric materials and so on.