Density-Functional Methods in Chemistry and Materials Science

Michael Springborg (Edited by), M Springborg (Author)

9780471967590, Wiley

Hardback, published 15 August 1997

376 pages
25 x 19.4 x 3.2 cm, 0.907 kg

Used in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.

Density-Functional Formalisms -
Foundations, Limitations And Applications

Acidity and Basicity: The Role of Electronegativity

Hardness And Softness

Some Recent Density-Functional Studies of Molecular Systems

Density Functional Theory as a Practical Tool in Studies of Transition Metal Chemistry and Catalysis

Clusters -
A Density Functional Story

Calculations of EPR Parameters and Radical-Matrix Interpretations

Density Functional Studies of Spin Coupled Transition Metal Dimer and Tetramer Complexes

Calculations of Chemical Processes in Solution by Density Functional and other Quantum Mechanical Techniques

Structural and Electronic Properties of Polymeric Systems

Electronic Structure Calculations for Crystalline Materials

Point Defects in Solids

Cluster Expansions: The Link Between Density Functional Methods and Alloy Thermodynamics.

Subject Areas: Chemistry [PN]