## Atomic-Scale Modeling of Nanosystems and Nanostructured MaterialsCarlo Massobrio, Hervé Bulou, Christine Goyhenex 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. |

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### Contents

1 | |

A Combined Density Functional and Intermolecular Perturbation Theory Application to Graphite and Graphitic Systems | 45 |

Reactive Simulations for Biochemical Processes | 81 |

Molecular Dynamics Simulations of LiquidCrystalline Dendritic Architectures | 99 |

Surface Diffusion on Inhomogeneous Surfaces | 123 |

Electronic Magnetic and Spectroscopic Properties of Vanadium Chromium and Manganese Nanostructures | 160 |

Electronic Structure and Magnetism of Double Perovskite Systems | 197 |

Theory | 227 |

Results | 309 |

Nanostructural Units in Disordered NetworkForming Materials and the Origin of Intermediate Range Order | 343 |

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adatom anisotropy anti-ferromagnetic antisite approximation atoms band structure basis set binding energy BLYP calculations cell charge Chem chemical Chimie des Matériaux clusters computational configuration core correlation corresponding dendrimers density functional theory dipole distance effect eigenvalues electron dynamics electronic structure equation exchange exchange–correlation experimental Fermi level Fermi surface ferromagnetic films first-principles FLAPW force theorem FSDP GGA+U method graphene half-metallic Hamiltonian interface lattice layer LDA+U Lett linear magnetic anisotropy magnetic moments magnetic properties materials Matériaux de Strasbourg matrix molecular dynamics molecules nanostructures non-collinear obtained orbitals parameters Phys polarization potential proton quantum relativistic Rue du Loess SCC(k SFMO simulations spectra spin spin–orbit coupling step Strasbourg structure factor substrate sum rules surface temperature term theoretical total energy transition metals Uzdin Waals interaction wave function Wigner x-ray XMCD