Computational Studies Of New Materials

This book highlights some computational approaches to the study of new materials. The emphasis is more on materials than on computational methodology. The new materials discussed include fullerenes, fractal clusters, charge transfer polymers, incommensurate crystals and semiconductor nanostructures. The book is appropriate for graduate students and workers in the field of materials science and related areas of chemistry and physics.

Table Of Contents:

PrefaceIntroduction1Ab Initio Studies of Compound Semiconductor Surfaces6Molecular-Dynamics Studies of Defects and Impurities in Bulk Semiconductors27Tight-Binding Molecular Dynamics Study of Structures and Dynamics of Carbon Fullerenes74Computations of Higher Fullerenes112Relaxations of Charge Transfer and Photoexcitation in C[subscript 60] and Polymers152Ionic Charge Transport in Molecular Materials: Polymer Electrolytes174Computational Approaches in Optics of Fractal Clusters210Local Fields Localization and Chaos and Nonlinear-Optical Enhancement in Composites244Atomic Valences in Aperiodic Crystals Studies by the Bond Valence Method273Surface Light-Induced Drift295Theoretical Treatment of Surface Adsorbates334Phase Conjugation Through Four-Wave Mixing351Electromagnetic Propagators in Micro- and Mesoscopic Optics375Nanoscale Materials: Conceptual and Computational Challenges440Index449