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Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems. With the fast developments of both electronic structure theory and the computational technology, the dream of predicting the charge mobility is now gradually becoming a reality. This volume describes recent progresses in Prof. Shuai’s group in developing computational tools to assess the intrinsic carrier mobility for organic and carbon materials at the first-principles level. According to the electron-phonon coupling strength, the charge transport mechanism is classified into three different categories, namely, the localized hopping model, the extended band model, and the polaron model. For each of them, a corresponding theoretical approach is developed and implemented into typical examples.
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
This book provides a comprehensive overview of the rapidly developing field of molecular electronics. It focuses on our present understanding of the electrical conduction in single-molecule circuits and provides a thorough introduction to the experimental techniques and theoretical concepts. It will also constitute as the first textbook-like introduction to both the experiment and theory of electronic transport through single atoms and molecules. In this sense, this publication will prove invaluable to both researchers and students interested in the field of nanoelectronics and nanoscience in general.Molecular Electronics is self-contained and unified in its presentation. It may be used as a textbook on nanoelectronics by graduate students and advanced undergraduates studying physics and chemistry. In addition, included are previously unpublished material that will help researchers gain a deeper understanding into the basic concepts involved in the field of molecular electronics.
Molecular Electronics is self-contained and unified in its presentation. It can be used as a textbook on nanoelectronics by graduate students and advanced undergraduates studying physics and chemistry. In addition, included in this new edition are previously unpublished material that will help researchers gain a deeper understanding into the basic concepts involved in the field of molecular electronics.
Täglich benutzen wir Schalter, um strombetriebene Geräte an- und abzuschalten und kein Compuer würde ohne sie funktionieren. Nach den gleichen Prinzipien funktionieren auch molekulare Schalter, die unter dem Einfluß ihrer Umwelt zwischen zwei definierten Zuständen wechseln können. Im Gegensatz zu den gewöhnlichen Schaltern sind molekulare Schalter aber außerordentlich klein und ihre Anwendung in der Nanotechnologie, Biomedizin und im Computerchipdesign öffnet neue Horizonte. Im vorliegenden Zweibänder berichten Herausgeber und Autoren über molekulare Schalter aus Katenanen und Rotaxanen, Fulgiden, Flüssigkristallen und Polypeptiden. Die Bandbreite der behandelten Themen reicht von chiroptischen Schaltern über multifunktionale Systeme bis hin zu molekularen logischen Schaltungen. Chemiker und Materialwissenschaftler in Industrie und Hochschule, die sich für einen der innovativsten Bereiche ihrer Wissenschaft interessieren, werden dieses Buch mit Gewinn lesen!
Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
Provides in-depth knowledge on molecular electronics and emphasizes the techniques for designing molecular junctions with controlled functionalities This comprehensive book covers the major advances with the most general applicability in the field of molecular electronic devices. It emphasizes new insights into the development of efficient platform methodologies for building such reliable devices with desired functionalities through the combination of programmed bottom-up self-assembly and sophisticated top-down device fabrication. It also helps to develop an understanding of the device fabrication processes and the characteristics of the resulting electrode-molecule interface. Beginning with an introduction to the subject, Molecular-Scale Electronics: Concept, Fabrication and Applications offers full chapter coverage on topics such as: Metal Electrodes for Molecular Electronics; Carbon Electrodes for Molecular Electronics; Other Electrodes for Molecular Electronics; Novel Phenomena in Single-Molecule Junctions; and Supramolecular Interactions in Single-Molecule Junctions. Other chapters discuss Theoretical Aspects for Electron Transport through Molecular Junctions; Characterization Techniques for Molecular Electronics; and Integrating Molecular Functionalities into Electrical Circuits. The book finishes with a summary of the primary challenges facing the field and offers an outlook at its future. * Summarizes a number of different approaches for forming molecular-scale junctions and discusses various experimental techniques for examining these nanoscale circuits in detail * Gives overview of characterization techniques and theoretical simulations for molecular electronics * Highlights the major contributions and new concepts of integrating molecular functionalities into electrical circuits * Provides a critical discussion of limitations and main challenges that still exist for the development of molecular electronics * Suited for readers studying or doing research in the broad fields of Nano/molecular electronics and other device-related fields Molecular-Scale Electronics is an excellent book for materials scientists, electrochemists, electronics engineers, physical chemists, polymer chemists, and solid-state chemists. It will also benefit physicists, semiconductor physicists, engineering scientists, and surface chemists.
Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
A comprehensive overview of the physical mechanisms that control electron transport and the characteristics of metal-molecule-metal (MMM) junctions. As far as possible, methods and formalisms presented elsewhere to analyze electron transport through molecules are avoided. This title introduces basic concepts--a description of the electron transport through molecular junctions—and briefly describes relevant experimental methods. Theoretical methods commonly used to analyze the electron transport through molecules are presented. Various effects that manifest in the electron transport through MMMs, as well as the basics of density-functional theory and its applications to electronic structure calculations in molecules are presented. Nanoelectronic applications of molecular junctions and similar systems are discussed as well. Molecular electronics is a diverse and rapidly growing field. Transport Properties of Molecular Junctions presents an up-to-date survey of the field suitable for researchers and professionals.