Density-Functional Methods in Chemistry and Materials Science

Buch | Hardcover

374 Seiten

1997
John Wiley & Sons Inc (Verlag)
978-0-471-96759-0 (ISBN)

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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.

Prof. Dr. Michael Springborg heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research.

Partial table of contents:

Acidity and Basicity: The Role of Electronegativity, Hardness and Softness (P. Geerlings, et al.).

Some Recent Density-Functional Studies of Molecular Systems (M. Springborg).

Clusters -
A Density-Functional Story (R. Jones).

Calculations of EPR Parameters and Radical-Matrix Interactions (L. Eriksson).

Structural and Electronic Properties of Polymeric Systems (M. Springborg).

Electronic Structure Calculations for Crystalline Materials (V. Eyert).

Point Defects in Solids (M. Puska & M. Nieminen).

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

Index.

Reihe/Serie	Wiley Research Series in Theoretical Chemistry
Verlagsort	New York
Sprache	englisch
Maße	195 x 251 mm
Gewicht	907 g
Einbandart	gebunden
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Naturwissenschaften ► Physik / Astronomie ► Angewandte Physik
	Technik ► Maschinenbau
ISBN-10	0-471-96759-9 / 0471967599
ISBN-13	978-0-471-96759-0 / 9780471967590
Zustand	Neuware