Electronic Structure Crystallography and Functional Motifs of Materials

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المواصفات

الناشر	Wiley-VCH
رقم الكتاب المعياري الدولي 13	9783527352203
رقم الكتاب المعياري الدولي 10	3527352201
الكاتب	Guo-Cong Guo
تنسيق الكتاب	Hardcover

وصف الكتاب	Electronic Structure Crystallography and Functional Motifs of MaterialsDetailed resource on the method of electronic structure crystallography for revealing the experimental electronic structure and structure-property relationships of functional materialsElectronic 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) methodsAnalysis of topological atoms in molecules, chemical interaction analysis, coarse graining and energy partition of the density matrix, and restricted space partitionPrinciples of electronic structure measurement, including thermal vibration analysis, scattering experiments, and refinement algorithm for experimental electronic structureIndependent atom model, multipole model, X-ray constrained wavefunction model, and other electron density modelsElectronic 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.
عن المؤلف	Guo-Cong Guo is Professor and Director of the State Key Lab of Structural Chemistry at Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences, P. R. China, currently focusing on the structure-property relationships studies of nonlinear optical, photochromic and nano-catalytic materials.Xiao-Ming Jiang is Professor at Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences, P. R. China, currently focusing on the experimental electronic structure and total scattering techniques for uncovering interesting structural features underneath physical and chemical properties.
Language	English
تاريخ النشر	2024-02-14
عدد الصفحات	240 pages

مجموع السلة  948.00