Springer Science+Business Media, 2010. - 249 p.During the last twenty years, the multiplicity of potential carbon structures has consistently posed a formidable challenge to theoretical and computational physicists. Several different methods are currently being used to study the structure and the properties of such systems. These methods include simulations based on empirical potentials, tight-binding calculations and density functional theory (DFT). A combination of these methods is needed to make significant progress in the carbon field. This volume provides the reader with a survey of state-of-the-art theoretical and computational contributions featuring novel carbon systems (excluding nanotubes). The chapters are authored by leading researchers who are all actively involved with different aspects of carbon structure and property elucidation. Consequently, a variety of methods are presented to the reader. The editors have successfully compiled an informative book that: showcases the latest results in carbon materials, demonstrates how different theoretical methods are combined, explains how new carbon structures are predicted. Computer-Based Modeling of Novel Carbon Systems and Their Properties is aimed at advanced undergraduates, graduates, and researchers with an interest in computational nanomaterials. This volume presents a unique survey of the theoretical modeling of all phases of carbon – other than single fullerene molecules or nanotubes – from natural crystalline forms found on earth and in meteorites to artificial (hypothetical) nanofoams. In addition, the present volume deals with the computational techniques used to understand and predict the structure and properties of such carbon systems, as well as reports about the present state of the art, including controversial aspects like the occurrence of magnetism, and presents open questions for the future. Although the main focus is on carbon-based systems, the computational challenges posed by their diverse structural, bonding, mechanical and electronic properties are relevant for all materials and make the present volume valuable for the whole community of computational condensed matter physics. Each chapter is a self-contained authoritative exposition by scientists with an international reputation, sharing their knowledge and tricks of the trade. As a whole, the book provides a basis towards a unified theoretical description of carbon, the most fascinating element in Nature. Contents Preface Hexagon Preserving Carbon Nanofoams Exotic Carbon Phases: Structure and Properties Mechanical and Superconducing Properties of Clathrates Simulations of the Structure and Chemical Properties of Nanoporous Carbon Structure, Stability and Electronic Properties of Nanodiamonds Liquid Carbon: Freezing Line and Structure Near Freezing Amorphous Carbon and Related Materials. Index
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Мн.: БГУ, 2008. - 375 с.
В монографии обобщены и систематизированы многочисленные фундаментальные и прикладные знания по разнообразным наноматериалам и нанотехнологиям, дана общая характеристика наноматериалов и нанотехнологий, рассмотрены основные методы исследования наноматериалов, описаны структура и свойства различных видов наноматериалов, области их применения,...