The book covers a variety of applications of modern atomic-scale modeling of materials in the area of nanoscience and nanostructured systems. By highlighting the most recent achievements obtained within a single institute, at the forefront of material science studies, the authors are able to provide a thorough description of properties at the nanoscale. The areas covered are structural determination, electronic excitation behaviors, clusters on surface morphology, spintronics and disordered materials. For each application, the basics of methodology are provided, allowing for a sound presentation of approaches such as density functional theory (of ground and excited states), electronic transport and molecular dynamics in its classical and first-principles forms. The book is a timely collection of theoretical nanoscience contributions fully in line with current experimental advances.
Author(s): G. Manfredi, P.-A. Hervieux, Y. Yin (auth.), Carlo Massobrio, Hervé Bulou, Christine Goyhenex (eds.)
Series: Lecture Notes in Physics 795
Edition: 1
Publisher: Springer-Verlag Berlin Heidelberg
Year: 2010
Language: English
Pages: 371
Tags: Nanotechnology; Condensed Matter Physics; Appl.Mathematics/Computational Methods of Engineering
Front Matter....Pages i-x
Collective Electron Dynamics in Metallic and Semiconductor Nanostructures....Pages 1-44
Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermolecular Perturbation Theory – Application to Graphite and Graphitic Systems....Pages 45-79
Reactive Simulations for Biochemical Processes....Pages 81-98
Molecular Dynamics Simulations of Liquid-Crystalline Dendritic Architectures....Pages 99-122
Surface Diffusion on Inhomogeneous Surfaces....Pages 123-159
Electronic, Magnetic and Spectroscopic Properties of Vanadium, Chromium and Manganese Nanostructures....Pages 161-196
Electronic Structure and Magnetism of Double Perovskite Systems....Pages 197-226
Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Theory....Pages 227-308
Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Results....Pages 309-341
Nanostructural Units in Disordered Network-Forming Materials and the Origin of Intermediate Range Order....Pages 343-374
