الصفحة 1
الصفحة 1
Nano- and Micromaterials
The future focus of nanotechnology will be on realizing new functions over greater scales. This book describes the creation of nano- and microscale structures and functions by controlling temperature, light, pressure, or carrier injections. It covers novel nano-integration technologies such as quantum-well devices possilbe by utilizing, for example, the self-organization of surface nanostructures and optically or pressure-induced phase transitions, micro machines using microstereolithography, as well as new techniques of laser spectroscopy and new computational methods for estimating atomic and electronic structures and their functions on the nano- and microscales.
Molecular Materials with Specific Interactions - Modeling and Design
One of the first requirements to initiate the molecular modeling of molecular materials is an accurate and realistic description of the electronic structure, intermolecular interactions and chemical reactions at microscopic and macroscopic scale. Therefore the first four chapters contain an extensive introduction into the latest theories of intermolecular interactions, functional density techniques, microscopic and mezoscopic modeling techniques as well as first-principle molecular dynamics.In the following chapters, techniques bridging microscopic and mezoscopic modeling scales are presented. The authors then illustrate various successful applications of molecular design of new materials, drugs, biocatalysts, etc. before presenting challenging topics in molecular materials design.
Introducing Molecular Electronics
This volume presents a summary of our current understanding of molecular electronics combined with selected state-of-the-art results at a level accessible to the advanced undergraduate or novice postgraduate. This single book comprises the basic knowledge of both theory and experiment underpinning this rapidly growing field. Concepts and techniques such as density functional theory and charge transport, break junctions and scanning probe microscopy are introduced step-by-step and are subsequently used in specific examples. The text addresses a wide range of systems including molecular junctions made of single-molecules, self-assembled monolayers, carbon nanotubes and DNA.
Inorganic Reactions in Water
Organized to facilitate reference to the reagents involved, this book describes the reactions of the elements and their mostly simpler compounds, primarily inorganic ones and primarily in water. It emphasizes the similarities and differences in actual chemical behavior, as opposed to electronic structures and theories, although not exclusively.Inorganic Reactions in Water again makes available some of the more comprehensive coverage of descriptive aqueous chemistry found in older sources, but now corrected and interpreted with the added insights of the last seven decades. It also provides new information, including reactions of the recently discovered elements.
High Dielectric Constant Materials : VLSI MOSFET Applications
Issues relating to the high-K gate dielectric are among the greatest challenges for the evolving International Technology Roadmap for Semiconductors (ITRS). More than just an historical overview, this book will assess previous and present approaches related to scaling the gate dielectric and their impact, along with the creative directions and forthcoming challenges that will define the future of gate dielectric scaling technology. Topics include: an extensive review of Moore's Law, the classical regime for SiO2 gate dielectrics; the transition to silicon oxynitride gate dielectrics; the transition to high-K gate dielectrics (including the drive towards equivalent oxide thickness in the single-digit nanometer regime); and future directions and issues for ultimate technology generation scaling. The vision, wisdom, and experience of the team of authors will make this book a timely, relevant, and interesting, resource focusing on fundamentals of the 45 nm Technology Generation and beyond.
Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials
Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectrallline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.
Handbook of High -Temperature Superconductivity : Theory and Experiment
Handbook of High-Temperature Superconductvity is a comprehensive and in-depth treatment of both experimental and theoretical methodologies. It's a unified, coherent work providing a global view of high-temperature superconductivity covering the materials, the relationships with heavy-fermion and organic systems, and the many formidable challenges that remain.
Dilute III-V Nitride Semiconductors and Material Systems : Physics and Technology
A major current challenge for semiconductor devices is to develop materials for the next generation of optical communication systems and solar power conversion applications. Recently, extensive research has revealed that an introduction of only a few percentages of nitrogen into III-V semiconductor lattice leads to a dramatic reduction of the band gap. This discovery has opened the possibility of using these material systems for applications ranging from lasers to solar cells. Physics and Technology of Dilute III-V Nitride Semiconductors & Novel Dilute Nitride Material Systems reviews the current status of research and development in dilute III-V nitrides, with 24 chapters from prominent research groups covering recent progress in growth techniques, experimental characterization of band structure, defects carrier transport, transport properties, dynamic behavior of N atoms, device applications, modeling of device design, novel optoelectronic integrated circuits, and novel nitrogen containing III-V materials.
Computer simulation studies in condensed-matter physics XVIII ; Proceedings of the Eighteenth Workshop, Athens, GA, USA, March 7-11, 2005
This volume represents a "status report" emanating from presentations made during the 18th Annual Workshop on Computer Simulations Studies in Condensed Matter Physics at the Center for Simulational Physics at the University of Georgia in March 2005. It provides a broad overview of the most recent advances in the field, spanning the range from statistical physics to soft condensed matter and biological systems. Results on nanostructures and materials are included as are several descriptions of advances in quantum simulations and quantum computing as well as.methodological advances.
Computer simulation studies in condensed-matter physics XVI ; Proceedings of the Seventeenth Workshop, Athens, GA, USA, February 16-20, 2004
This status report features the most recent developments in the field, spanning a wide range of topical areas in the computer simulation of condensed matter/materials physics. Both established and new topics are included, ranging from the statistical mechanics of classical magnetic spin models to electronic structure calculations, quantum simulations, and simulations of soft condensed matter. The book presents new physical results as well as novel methods of simulation and data analysis. Highlights of this volume include various aspects of non-equilibrium statistical mechanics, studies of properties of real materials using both classical model simulations and electronic structure calculations, and the use of computer simulations in teaching.
Computational studies of RNA and DNA
Computational Studies of RNA and DNA includes, in an integrated way, modern computational studies of nucleic acids, ranging from advanced electronic structure quantum chemical calculations through explicit solvent molecular dynamics (MD) simulations up to mesoscopic modelling, with the main focus given to the MD field. It gives an equal emphasis to the leading methods and applications while successes as well as pitfalls of the computational techniques are discussed.The systems and problems studied include: Accurate calculations of base pairing energies / Electronic properties of nucleic acids and electron transfer, through various types of nucleic acid / Calculating DNA elasticity
Computational Quantum Mechanics for Materials Engineers : The EMTO Method and Applications
Computational Quantum Mechanics for Materials Engineers describes new approaches to the modelling of disordered alloys that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques to establish a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates. The practical success of these approaches to applications in all of these areas are covered in detail. The new EMTO-CPA method is detailed, including its application in alloys to model structural stability and elastic properties of random alloys of arbitrary composition and the effect of alloying elements on elastic stiffnesses stacking fault energies and structural parameters. The EMTO-CPA method makes new approaches to computational alloy design feasible. Computational Quantum Mechanics for Materials Engineers shows how the technique will soon allow materials engineers to become "quantum blacksmiths
Computational Materials Chemistry : Methods and Applications
As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems.
Magnetism in the Solid State : An Introduction
Presents a phenomenological approach to the field of solid state magnetism. After introducing the basic concepts from statistical thermodynamics and electronic structure theory, the first part discusses the standard models for localized moments (Weiss, Heisenberg) and delocalized moments (Stoner). This is followed by a chapter about exchange and correlation in metals, again considering the results for the localized and delocalized limit. The book ends with a chapter about spin fluctuations, which are introduced as an alternative to the finite temperature Stoner theory. A useful reference work for researchers, this book will also be a valuable accompaniment to graduate courses on magnetism and magnetic materials.
Azaheterocycles Based on -, ß-Unsaturated Carbonyls
Devoted to heterocyclizations of aliphatic and aromatic, -unsaturated carbonyls with various binucleophiles leading to three-, five-, six and seven-membered partially hydrogenated nitrogen-containing heterocycles. During the last decade interest in these classes of organic c- pounds has been experiencing a scientific renaissance owing to their significant role in biological processes in living cells and diverse effects on physiological activities. In addition, such compounds are also more prevalent from the vi- point of ''classical'' problems of organic chemistry, among them reactivity, chemo- and regioselectivity, tautomerism, conformational analysis and features of their electronic structure. The character of these problems in the case of partially hydrogenated heterocycles differs sufficiently from that for hetero- omatized and perhydrogenated heterocyclic compounds and investigations in this field very often lead to interesting and unusual results. Extensively characterized cyclocondensations of, -unsaturated carbonyls, their synthetic equivalents and their precursors are the most widespread, facile and generally valid pathway to dihydroazaheterocycles.
