Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

This timely book covers a variety of applications of modern atomic-scale modelling of materials in the area of nanoscience and nanostructured systems. It successfully integrates physical basics, computational methods and nanosciences.

Understanding the structural organization of materials at the atomic scale is a lo- standing challenge of condensed matter physics and chemistry. By reducing the size of synthesized systems down to the nanometer, or by constructing them as collection of nanoscale size constitutive units, researchers are faced with the task of going beyond models and interpretations based on bulk behavior. Among the wealth of new materials having in common a nanoscale ngerprint, one can encounter systems intrinsically extending to a few nanometers (clusters of various compo- tions), systems featuring at least one spatial dimension not repeated periodically in space and assemblies of nanoscale grains forming extended compounds. For all these cases, there is a compelling need of an atomic-scale information combining knowledge of the topology of the system and of its bonding behavior, based on the electronic structure and its interplay with the atomic con gurations. Recent dev- opments in computer architectures and progresses in available computational power have made possible the practical realization of a paradygma that appeared totally unrealistic at the outset of computer simulations in materials science. This consists inbeing able to parallel (at least inprinciple) any experimental effort by asimulation counterpart, this occurring at the scale most appropriate to complement and enrich the experiment.

Covers computational physics applications to nanophysics and nanomaterials Integrates physical basics, computational methods and nanosciences Both a reference work for researchers and a study text for graduate students Includes supplementary material: sn.pub/extras

Autorentext

Carlo Massobrio, Hervé Bulou and Christine Goyhenex have established their reputations in the area of atomic-scale modelling of materials, with about 200 papers published in international journals.

Areas covered by their research are the structural properties of nanosystems and disordered materials, with special interest for the mechanisms of diffusion and atomic migration at finite temperatures.

Klappentext

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.

Inhalt
Collective Electron Dynamics in Metallic and Semiconductor Nanostructures.- Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermolecular Perturbation Theory #x2013; Application to Graphite and Graphitic Systems.- Reactive Simulations for Biochemical Processes.- Molecular Dynamics Simulations of Liquid-Crystalline Dendritic Architectures.- Surface Diffusion on Inhomogeneous Surfaces.- Electronic, Magnetic and Spectroscopic Properties of Vanadium, Chromium and Manganese Nanostructures.- Electronic Structure and Magnetism of Double Perovskite Systems.- Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Theory.- Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Results.- Nanostructural Units in Disordered Network-Forming Materials and the Origin of Intermediate Range Order.