By G. Manfredi, P.-A. Hervieux, Y. Yin (auth.), Carlo Massobrio, Hervé Bulou, Christine Goyhenex (eds.)
The publication covers quite a few functions of contemporary atomic-scale modeling of fabrics within the region of nanoscience and nanostructured platforms. via highlighting the newest achievements got inside of a unmarried institute, on the vanguard of fabric technological know-how reviews, the authors may be able to offer an intensive description of houses on the nanoscale. The components lined are structural choice, digital excitation behaviors, clusters on floor morphology, spintronics and disordered fabrics. for every software, the fundamentals of method are supplied, taking into consideration a valid presentation of methods akin to density sensible idea (of floor and excited states), digital shipping and molecular dynamics in its classical and first-principles varieties. The ebook is a well timed selection of theoretical nanoscience contributions totally based on present experimental advances.
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Extra info for Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials
Interaction potential. The Lennard-Jones potential [19–22] is probably the most commonly used: σ 6 σ 12 , (1) u(r ) = 4ε − + r r where the parameters ε and σ are chosen empirically to fit the studied material.
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Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials by G. Manfredi, P.-A. Hervieux, Y. Yin (auth.), Carlo Massobrio, Hervé Bulou, Christine Goyhenex (eds.)