Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the stru

Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. - Explores how computational modelling can be successfully applied at the nanoscale level - Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters - Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications

Nanoparticles are usually designed for specific applications and selection of the most convenient capping can be a complex task, but is crucial for successful design. In this volume, the authors discuss the selection of functional cappings to coat nanoparticles in a range of different applications. The opening chapter provides an understanding of basic aspects of surface chemistry at the nanoscale. Each following chapter covers a particular kind of capping, beginning with a basic introduction and describing characteristics such as structure, functionality, solubility, (photo)physics, and toxicity. Special emphasis is placed on how important these specific features are in the preparation of smart nanomaterials. In-depth explanations and examples are then presented, highlighting the latest results and cutting-edge research carried out with the selected capping according to the kind of nanoparticle employed (such as rare-earth doped, semiconducting, and metallic). An additional chapter focusses on computational techniques for modelling nanosurfaces. Photoactive Inorganic Nanoparticles: Surface Composition and its Role in Nanosystem Functionality will be a valuable working resource for graduate students, researchers, and industry R&D professionals working in the field of applied nanomaterials. - Aids selection of the best functional cappings for particular applications - Covers a broad range of application areas, including medical, biological and materials science - Provides material on computational techniques for modeling nanosurfaces

Multifunctional Inorganic Nanomaterials for Energy Applications provides deep insight into the role of multifunctional nanomaterials in the field of energy and power generation applications. It mainly focuses on the synthesis, fabrication, design, development, and optimization of novel functional inorganic nanomaterials for energy storage and saving devices. It also covers studies of inorganic electrode materials for supercapacitors, membranes for batteries and fuel cells, and materials for display systems and energy generation. Features: Explores computational and experimental methods of preparing inorganic nanomaterials and their multifunctional applications Includes synthesis and performance analysis of various functional nanomaterials for energy storage and saving applications Reviews current research directions and latest developments in the field of energy materials Discusses importance of computational techniques in designing novel nanomaterials Highlights importance of multifunctional applications of nanomaterials in the energy sector This book is aimed at graduate students and researchers in materials science, electrical engineering, and nanomaterials.

This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolled from 2D nanolayers and described within the formalism of line symmetry groups); (ii) nanoribbons (obtained from 2D nanolayers by their cutting along the chosen direction of translation); (iii) nanowires (obtained from 3D lattice by its sectioning along the crystalline planes parallel to the chosen direction of translation). Quantum chemistry ab-initio methods applied for LCAO calculations on electronic and vibrational properties of 1D nanostructures are thoroughly described. Understanding of theoretical aspects presented here enlarges the possibilities for synthesis of monoperiodic nanostructures with predictable morphology and better interpretation of their properties.

This comprehensive tutorial guide to silicon nanomaterials spans from fundamental properties, growth mechanisms, and processing of nanosilicon to electronic device, energy conversion and storage, biomedical, and environmental applications. It also presents core knowledge with basic mathematical equations, tables, and graphs in order to provide the reader with the tools necessary to understand the latest technology developments. From low-dimensional structures, quantum dots, and nanowires to hybrid materials, arrays, networks, and biomedical applications, this Sourcebook is a complete resource for anyone working with this materials: Covers fundamental concepts, properties, methods, and practical applications. Focuses on one important type of silicon nanomaterial in every chapter. Discusses formation, properties, and applications for each material. Written in a tutorial style with basic equations and fundamentals included in an extended introduction. Highlights materials that show exceptional properties as well as strong prospects for future applications. Klaus D. Sattler is professor physics at the University of Hawaii, Honolulu, having earned his PhD at the Swiss Federal Institute of Technology (ETH) in Zurich. He was honored with the Walter Schottky Prize from the German Physical Society, and is the editor of the sister work also published by Taylor & Francis, Carbon Nanomaterials Sourcebook, as well as the acclaimed multi-volume Handbook of Nanophysics.

Ein umfassendes Referenzwerk für Chemiker und Industriefachleute zum Thema Nanopartikel Nanopartikel aus Metalloxid sind ein wesentlicher Bestandteil zahlreicher natürlicher und technologischer Prozesse ? von der Mineralumwandlung bis zur Elektronik. Darüber hinaus kommen Metalloxid-Nanopartikel in Pulverform im Maschinenbau, in der Elektronik und der Energietechnik zum Einsatz. Das Werk Metal Oxide Nanoparticles: Formation, Functional Properties and Interfaces stellt die wichtigsten Synthese- und Formulierungsansätze bei der Nutzung von Metalloxid-Nanopartikeln als Funktionsmaterialien vor. Es werden die üblichen Verarbeitungswege erklärt und die physikalischen und chemischen Eigenschaften der Partikel mithilfe von umfassenden und ergänzenden Charakterisierungsmethoden bewertet. Dieses Werk kann als Einführung in die Formulierung von Nanopartikeln, ihre Grenzflächenchemie und ihre funktionellen Eigenschaften im Nanobereich genutzt werden. Darüber hinaus dient es zum vertiefenden Verständnis, denn das Buch enthält detaillierte Angaben zu fortschrittlichen Methoden bei der physikalischen, chemischen, Oberflächen- und Grenzflächencharakterisierung von Metalloxid-Nanopartikeln in Pulvern und Dispersionen. *Erläuterung der Anwendung von Metalloxid-Nanopartikeln und der wirtschaftlichen Auswirkungen *Betrachtung der Partikelsynthese, einschließlich der Grundsätze ausgewählter Bottom-up-Strategien *Untersuchung der Formulierung von Nanopartikeln mit einer Auswahl von Verarbeitungs- und Anwendungswegen *Diskussion der Bedeutung von Partikeloberflächen und -grenzflächen für Strukturbildung, Stabilität und funktionelle Materialeigenschaften *Betrachtung der Charakterisierung von Metalloxid-Nanopartikeln auf verschiedenen Längenskalen In diesem Buch finden Forscher im akademischen Bereich, Chemiker in der Industrie und Doktoranden wichtige Erkenntnisse über die Synthese, Eigenschaften und Anwendungen von Metalloxid-Nanopartikeln.