Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

1. Front Matter

   Pages i-x

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2. Collective Electron Dynamics in Metallic and Semiconductor Nanostructures

   • G. Manfredi, P.-A. Hervieux, Y. Yin, N. Crouseilles

   Pages 1-44

3. Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermolecular Perturbation Theory – Application to Graphite and Graphitic Systems

   • Y.J. Dappe, J. Ortega, F. Flores

   Pages 45-79

4. Reactive Simulations for Biochemical Processes

   • M. Boero

   Pages 81-98

5. Molecular Dynamics Simulations of Liquid-Crystalline Dendritic Architectures

   • C. Bourgogne, I. Bury, L. Gehringer, A. Zelcer, F. Cukiernik, E. Terazzi et al.

   Pages 99-122

6. Surface Diffusion on Inhomogeneous Surfaces

   • H. Bulou, C. Goyhenex, C. Massobrio

   Pages 123-159

7. Electronic, Magnetic and Spectroscopic Properties of Vanadium, Chromium and Manganese Nanostructures

   • C. Demangeat, J.C. Parlebas

   Pages 161-196

8. Electronic Structure and Magnetism of Double Perovskite Systems

   • D. Stoeffler

   Pages 197-226

9. Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Theory

   • M. Alouani, N. Baadji, S. Abdelouahed, O. Bengone, H. Dreyssé

   Pages 227-308

10. Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Results

    • M. Alouani, N. Baadji, S. Abdelouahed, O. Bengone, H. Dreyssé

    Pages 309-341

11. Nanostructural Units in Disordered Network-Forming Materials and the Origin of Intermediate Range Order

    • C. Massobrio

    Pages 343-374

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.

• Atomic-scale calculations
• Cluster
• Density functional theory
• Materials science
• Nanoscience
• STEM
• crystal
• liquid
• modeling

• CNRS-UMR 7504, Université Strasbourg, Strasbourg CX 2, France

  Carlo Massobrio, Hervé Bulou, Christine Goyhenex

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.

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