Computational Studies of New Materials PDF
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COMPUTATIONAL STUDIES OF NEW MATERIALS Editors Daniel A Jelski Thomas F George World Scientific COMPUTATIONAL STUDIES OF NEW MATERIALS This page is intentionally left blank COMPUTATIONAL STUDIES OF NEW MATERIALS Editors Daniel A Jelski State University of New York, Fredonia Thomas F George University of Wisconsin-Stevens Point World Scientific Singapore • New Jersey • London • Hong Kong Published by World Scientific Publishing Co. Pte. Ltd. P O Box 128, Fairer Road, Singapore 912805 USA office: Suite IB, 1060 Main Street, River Edge, NJ 07661 UK office: 57 Shelton Street, Covent Garden, London WC2H 9HE British Library Cataloguing-in-Publication Data A catalogue record for this book is available from the British Library. COMPUTATIONAL STUDIES OF NEW MATERIALS Copyright © 1999 by World Scientific Publishing Co. Pte. Ltd. All rights reserved. This book, or parts thereof, may not be reproduced in any form or by any means, electronic or mechanical, including photocopying, recording or any information storage and retrieval system now known or to be invented, without written permission from the Publisher. For photocopying of material in this volume, please pay a copying fee through the Copyright Clearance Center, Inc., 222 Rosewood Drive, Danvers, MA 01923, USAi . In this case permission to photocopy is not required from the publisher. ISBN 981-02-3325-6 Printed in Singapore. CONTENTS Preface vii Introduction 1 Daniel A. Jelski and Thomas F. George Ab Initio Studies of Compound Semiconductor Surfaces 6 Tapio T. Rantala Molecular-Dynamics Studies of Defects and Impurities in Bulk Semiconductors 27 Stefan K. Estreicher and Peter A. Fedders Tight-Binding Molecular Dynamics Study of Structures and Dynamics of Carbon Fullerenes 74 C. Z. Wang, B. L. Zhang and K. M. Ho Computations of Higher Fullerenes 112 Zdenek Slanina, Xiang Zhao and Eiji Osawa Relaxations of Charge Transfer and Photoexcitation in Cgo and Polymers 152 Xin Sun, Guoping Zhang, Thomas F. George and R. T. Fu Ionic Charge Transport in Molecular Materials: Polymer Electrolytes 174 Mark A. Ratner Computational Approaches in Optics of Fractal Clusters 210 Vadim A. Markel and Vladimir M. Shalaev Local Fields' Localization and Chaos and Nonlinear-Optical Enhancement in Composites 244 Mark I. Stockman Atomic Valences in Aperiodic Crystals Studies by the Bond Valence Method 273 Sander van Smaalen V vi Contents Surface Light-Induced Drift 295 Michael A. Vaksman Theoretical Treatment of Surface Adsorbates 334 Ldszlo Ndnai, Csaba Beleznai and Thomas F. George Phase Conjugation Through Four-Wave Mixing 351 Henk F Arnoldus and Thomas F. George Electromagnetic Propagators in Micro- and Mesoscopic Optics 375 Ole Keller Nanoscale Materials: Conceptual and Computational Challenges 440 Mushti V. Ramakrishna Index 449 PREFACE When World Scientific Publishers first approached us three years ago about editing a book on the overall topic of computational materials science, we were flattered but rather awed by the task. Since the project seemed interesting and timely, we agreed to do it. It soon became clear that we would have to narrow down the topic a bit. One possibility, for example, was a book titled Computational Methods in Materials Science. However, this would look different from the current volume: it would bristle with computer code, discuss the appropriateness of various basis sets, and be much more of a how-to manual for the computer set. We decided not to edit such a book, partly because we thought it would reach a rather narrow audience. The title we have chosen, Computational Studies of New Materials, puts more emphasis on the materials and somewhat less on the computation. And that is indeed the way this book has evolved. The focus is on the materials, be they fullerenes, fractals or polymers. Of course, computational methods are not far below the surface, and in particular, the volume contains an excellent description of tight-binding methods. But it is our hope that this volume will adorn the shelves of scientists who are not explicitly computationalists. We have found our contributors to be very good writers, interesting people, and above all, imaginative and talented scientists. Working with them has been a rewarding scientific adventure, and we thank every one of them for the hard work and effort they have devoted to this volume. We also thank Dr. Chi-Wai (Rick) Lee, Scientific Editor at World Scientific, for his guidance and encouragement throughout the course of this project. Finally, we gratefully acknowledge the staff and students in the Office of the Chancellor at UW-Stevens Point for assistance in assembling the index. The Editors January 1999 vii INTRODUCTION DANIEL A. JELSKI Department of Chemistry State University of New York, College at Fredonia Fredonia, NY 14063 E-mail: [email protected] THOMAS F. GEORGE Chancellor and Professor of Chemistry and Physics Office of the Chancellor University of Wisconsin - Stevens Point Stevens Point, Wl 54481 E-mail: [email protected] Once upon a time, not too terribly long ago, materials science and solid-state physics were roughly synonymous. In those days a volume such as this would have bristled with terms such as "Brillioun zone" and "Wigner-Seitz cells." Then crystals were periodic, solids stretched infinitely in all directions, polymers consisted of monomer units, and the polarizability was simply proportional to the volume. The world was simple and wonderful. Nowadays crystals come with prefixes, such as quasi-, and solids are amorphous or have a fractal dimension, or are ridden with defects or "mesoscopic vacancies," or are bounded by reconstructed surfaces, or have shrunk into "nanostructures." Today's monomers have evolved into "functional groups," and the polarizability of classical physics has turned into the chemistry of "charge transfer." The Brillioun zone still makes a cameo appearance in this book, though Wigner-Seitz cells have been vanquished. Materials science has become the study of microscopic interactions, as much a part of chemistry as physics. The world is still wonderful, but it is no longer simple; it is an incredibly complicated and rich place where our fundamental understanding of nature can now be applied to very specific and realistic problems. This last sentence summarizes the goals of modern computational materials science, and constitutes the theme for this book. The editors thought long and hard about how to best categorize the material we solicited for this book. There are many ways that we could have sliced and diced the material given to us. We went through several different versions of the Table of Contents, considering the pros and cons of Parts, Sections or various other subdivisions. We could, for example, easily have had a section on fullerenes. We could also easily have had a section on tight-binding methods. However, some articles would have had to appear in both sections, and it was problems such as this 1 2 D. A. Jelski and T. F. George that led us to discard a structure beyond the chapter level for this book. Instead, the book simply presents our contributors and lets them speak for themselves. But the chapter order is not random. The rough order is from the basic tools of computational materials science to more specific applications. We begin with Rantala's excellent introduction to local density approximation (LDA) methods. The method is compared to two other techniques - the pseudo-potential plane-wave and LCAO methods - and illustrates dramatically the transition from the old world of materials science to that of today. The chapter is well written, lists the most important references, and is an excellent introduction for the novice to this field. The application presented by Rantala is the reconstruction of solid surfaces, specifically compound semiconductors. Estreicher and Fedders' article on molecular dynamics of defects and impurities in bulk semiconductors really does deliver what the title promises. But along way, the audiors have given us a wonderful review of various methods used in molecular dynamics. These range from classical molecular dynamics, through tight-binding methods and on to local density approximation methods. Using a plane-wave basis set is particularly efficient because one can then easily incorporate Car-Parrinello methods. Problems in molecular dynamics are also considered, e.g., how one can ensure that the relevant region of phase space is being sampled. In our opinion, the most interesting discussion is about amorphous silicon hydride, and how one can best model it. The authors also consider a novel class of nanostructures, namely mesoscopic defects in solids. Fullerenes are a new class of materials tiiat generated three contributions from our authors. Wang, Zhang and Ho, from Iowa State University, specifically use a tight-binding model applied to fullerenes. Like LDA methods, tight-binding methods are also a traditional tool of solid-state physics, but placed in the hands of our Iowa State colleagues, these are put to quite non-traditional uses. Such a model must be transferable, i.e., must be useful for different phases of the material, in order to be useful, and the Iowa authors demonstrate that their model satisfies this criterion. Indeed, they do a superb job of describing tight-binding methods generally. They put the model through its paces: they show that it reproduces the LDA-calculated lowest energy isomers of Cg , that the HOMO-LUMO band gaps 4 are correctly reproduced, and that other phases of carbon, along with carbon chains and rings, are properly accounted for. The larger fullerenes present a problem that recurs frequently throughout computational materials science, namely the necessity to deal with innumerable combinations. The Iowa authors describe the novel face- dual method that is successfully used to generate structures for the larger fullerenes. Among the more interesting applications, the authors consider fragmentation and collision processes of fullerenes, both of which are applications of the molecular dynamics methods mentioned above.
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