Theoretical Chemistry For Advanced Nanomaterials

This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.

A collection of highly selected, peer-reviewed chapters, this book showcases the research of an international roster of scientists. It covers nanomaterials with emphasis on synthesis, characterization, and applications. It also presents emerging developments in nanotechnology in areas as diverse as medicine, energy, electronics, and agriculture. In

Advanced Nanomaterials for Catalysis and Energy: Synthesis, Characterization and Applications outlines new approaches to the synthesis of nanomaterials (synthesis in flow conditions, laser electrodispersion of single metals or alloys on carbon or oxide supports, mechanochemistry, sol-gel routes, etc.) to provide systems with a narrow particle size distribution, controlled metal-support interaction and nanocomposites with uniform spatial distribution of domains of different phases, even in dense sintered materials. Methods for characterization of real structure and surface properties of nanomaterials are discussed, including synchrotron radiation diffraction and X-ray photoelectron spectroscopy studies, neutronography, transmission/scanning electron microscopy with elemental analysis, and more. The book covers the effect of nanosystems' composition, bulk and surface properties, metal-support interaction, particle size and morphology, deposition density, etc. on their functional properties (transport features, catalytic activity and reaction mechanism). Finally, it includes examples of various developed nanostructured solid electrolytes and mixed ionic-electronic conductors as materials in solid oxide fuel cells and asymmetric supported membranes for oxygen and hydrogen separation. Outlines synthetic and characterization methods for nanocatalysts Relates nanocatalysts' properties to their specific applications Proposes optimization methods aiming at specific applications

The modernization of science and technology using nanomaterials will open a new paradigm to meet the increasing energy demand. This book provides an in-depth understanding of theoretical perspectives from molecular and atomic levels. The modern analytical techniques explored provide an understanding of the interactions of particles at interfaces. This book gives a holistic view of materials synthesis, analysis, application, and safe handling.

This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field

This book covers various facets of nanomaterials and their applications including low-dimensional materials along with discussions on in vitro cell imaging, bioanalyses, UV laser applications of scheelite-type nanomaterials, and nanosized cyanobridged metal-organic frameworks, including high spin transition metal ions. It explains transition metal dichalcogenides and magnetic tunnel junction devices as an alternative to complementary metal-oxide semiconductors. One of the main aims of this book is to grow interest in the atomistic simulation process and characterization of these nanoscale devices. Details the recent advances in the application of nanomaterials for nanoelectronics devices, sensors, and memories Describes the first-principles approach to ultrasensitive electrically doped biosensors Discusses the application of nanomaterials in spintronic devices, specifically magnetic tunnel junction devices with new architectures Covers nanomaterials in water purification and conducting polymer nanocomposites in electrochemical supercapacitors Presents the theoretical background of next-generation MRI contrast agents with nanosized cyanobridged metal-organic frameworks including high spin transition metal ions This book is aimed at researchers and graduate students of materials engineering and nanoelectronics.

Advances in the Chemistry and Physics of Materials is a compilation of topics on the recent developments in the areas of Materials Science.Materials Science has been a subject of major interest which has garnered significant attention over the years. Chemists and physicists have contributed extensively to this frontier research area and their synergistic efforts have led to the discovery of many new, exciting materials involving novel functions. In the light of the growing importance of the field of Materials Science, and owing to the fact that it is a subject that holds a lot of promise, internationally renowned Materials Chemist Prof. C.N.R Rao along with his colleagues at the School of Advanced Materials, at JNCASR, have compiled the contents of this book to highlight and showcase the emerging trends in materials science.It touches upon topics spanning over nanomaterials and various other classes of energy materials for harvesting, storage and conversion. The relatively new and exciting range of materials such as supramolecular, soft and biomaterials have been introduced and elucidated, in the book. Special emphasis has been laid on the synthesis, phenomena and characterization of these kinds of materials. Theoretical and Computational Chemistry has played an important role in the growth of Materials Science as a discipline, and the book covers a special topical session on the theoretical efforts in materials research.The book, packed with theory and practical aspects in a crisp and concise manner, aims to take the reader on an intense scientific expedition. The compilation provides an insight into the chemistry and physics of materials and presents up-to-date status reports which would, undoubtedly, be useful to practitioners, teachers and students.

Nanoscale science and technology have occupied centre stage globally in modern scientific research and discourses in the early twenty first century. The enabling nature of the technology makes it important in modern electronics, computing, materials, healthcare, energy and the environment. This volume contains selected articles presented (as Invited/Oral/Poster presentations) at the 2nd international conference on advanced materials and nanotechnology (ICANN-2011) held recently at the Indian Institute of Technology Guwahati, during Dec 8-10, 2011. The list of topics covered in this proceedings include: Synthesis and self assembly of nanomaterials Nanoscale characterisation Nanophotonics & Nanoelectronics Nanobiotechnology Nanocomposites F Nanomagnetism Nanomaterials for Energy Computational Nanotechnology Commercialization of Nanotechnology The conference was represented by around 400 participants from several countries including delegates invited from USA, Germany, Japan, UK, Taiwan, Italy, Singapore, India etc.

"Advances in the Chemistry and Physics of Materials is a compilation of topics on the recent developments in the areas of Materials Science. Materials Science has been a subject of major interest which has garnered significant attention over the years. Chemists and physicists have contributed extensively to this frontier research area and their synergistic efforts have led to the discovery of many new, exciting materials involving novel functions. In the light of the growing importance of the field of Materials Science, and owing to the fact that it is a subject that holds a lot of promise, internationally renowned Materials Chemist Prof. C.N.R Rao along with his colleagues at the School of Advanced Materials, at JNCASR, have compiled the contents of this book to highlight and showcase the emerging trends in materials science. It touches upon topics spanning over nanomaterials and various other classes of energy materials for harvesting, storage and conversion. The relatively new and exciting range of materials such as supramolecular, soft and biomaterials have been introduced and elucidated, in the book. Special emphasis has been laid on the synthesis, phenomena and characterization of these kinds of materials. Theoretical and Computational Chemistry has played an important role in the growth of Materials Science as a discipline, and the book covers a special topical session on the theoretical efforts in materials research. The book, packed with theory and practical aspects in a crisp and concise manner, aims to take the reader on an intense scientific expedition. The compilation provides an insight into the chemistry and physics of materials and presents up-to-date status reports which would, undoubtedly, be useful to practitioners, teachers and students."--

Water is the most vital substance in every aspect of life, and its contamination because of the activity of mankind poses a big global challenge. Addressing this issue for drinking purposes and environmental protection is the current big issue. Many research groups worldwide have been working on effective treatment technologies based on nanomaterials during the last two decades. Water and wastewater treatment by nanomaterial-based technologies has become an aid in finding possible solutions for contaminated wastewater released from various water sources. Nanoscale materials can be seen to take on unique and unpredictable properties that make them more robust, flexible, lighter, and faster, and the particular material used for the development of devices and systems. Features: • This book presents the use of different advanced nanomaterials to treat water and wastewater. • The uses of carbon-based nanomaterials, metal-organic frameworks (MOFs), and biopolymer-supported nanomaterials for water treatment are explored, focusing on new- generation materials. • Water purification methods such as the disinfection of water using green synthesized nanomaterials, adsorption through nanomaterial-based adsorbents, and nanofiltration techniques are discussed. We emphasize efficient water treatment methods and the use of new emerging nanomaterials in the toxicological study of nanomaterials. Nanomaterials provide high-performance and cost-effective treatment for water treatment. Various nanomaterials and electrochemical methods are used to stop, remove, or neutralize water harmful organic and inorganic contaminants in water through adsorption, filtration, and disinfection.