Author: Ambrish Kumar Srivastava
Publisher: Bentham Science Publishers
ISBN: 9815274058
Category : Science
Languages : en
Pages : 128
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Book Description
DFT-Based Studies On Atomic Clusters explores the structures, properties, and applications of a variety of atomic clusters using density functional theory (DFT) methods to offer a simple and comprehensive explanation of the subject. The book is organized into seven chapters. Chapter 1 introduces atomic clusters and provides a quick survey of density functional theory and its role in the study of atomic clusters. Chapter 2 discusses the optimization of atomic clusters using various algorithms. Chapters 3, 4, and 5 cover the applications of DFT methods on chemical interactions involving metal complexes and ions. Chapter 6 is devoted exclusively to molecular clusters for completeness. Chapter 7 concludes the book and provides a perspective on future directions on the subject. Theoretical and practical concepts of DFT methods of the book are systematically and concisely presented with the help of clear language. Several illustrations in the form of graphics and tables are included for the benefit of readers. This reference is intended as a guide for advanced graduate and doctorate level scholars, postdoctoral researchers, and faculty members who are required to understand the application of density functional theory for explaining the properties of atomic clusters as part of foundational coursework or supplementary reading.
Author: Julius Jellinek
Publisher: Springer
ISBN: 9783642635700
Category : Science
Languages : en
Pages : 0
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Book Description
The emergence and spectacularly rapid evolution of the field of atomic and molecular clusters are among the most exciting developments in the recent history of natural sciences. The field of clusters expands into the traditional disciplines of physics, chemistry, materials science, and biology, yet in many respects it forms a cognition area of its own. This book presents a cross section of theoretical approaches and their applications in studies of different cluster systems. The contributions are written by experts in the respective areas. The systems discussed range from weakly (van der Waals) bonded, through hydrogen- and covalently bonded, to semiconductor and metallic clusters. The theoretical approaches involve high-level electronic structure computations, more approximate electronic structure treatments, use of semiempirical potentials, dynamical and statistical analyses, and illustrate the utility of both classical and quantum mechanical concepts.
Author: P鈋ter·De鈇k
Publisher: John Wiley & Sons
ISBN: 9783527402908
Category : Computers
Languages : en
Pages : 742
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Book Description
Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Author: Dominique Bazin
Publisher: Elsevier Inc. Chapters
ISBN: 0128059591
Category : Technology & Engineering
Languages : en
Pages : 101
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Book Description
Author: Pratim Kumar Chattaraj
Publisher: Elsevier
ISBN: 0128231017
Category : Science
Languages : en
Pages : 446
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Book Description
Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields.Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications. - Introduces readers to the vast structural and bonding diversity that clusters show and reflects on their potential for novel application and material development - Highlights the latest computational methods and theoretical tools available for identification of the most stable isomers and accurate analysis of bonding in the clusters - Focuses on clusters which violate the rules established in traditional chemistry and exhibit unusual structure, bonding and reactivity
Author: Pratim Kumar Chattaraj
Publisher: CRC Press
ISBN: 9781439813355
Category : Science
Languages : en
Pages : 466
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Book Description
Metal clusters, an intermediate state between molecules and the extended solid, show peculiar bonding and reactivity patterns. Their significance is critical to many areas, including air pollution, interstellar matter, clay minerals, photography, catalysis, quantum dots, and virus crystals. In Aromaticity and Metal Clusters, dozens of international experts explore not only the basic aspects of aromaticity, but also the structures, properties, reactivity, stability, and other consequences of the aromaticity of a variety of metal clusters. Although the concept of aromaticity has been known for nearly two centuries, there is no way to measure it experimentally and no theoretical formula to calculate it. In order to gain insight into its exact nature, the authors of this volume examine various indirect characteristics such as geometrical, electronic, magnetic, thermodynamic, and reactivity considerations. The book begins by discussing the evolution of aromaticity from benzene to atomic clusters. Next, more specialized chapters focus on areas of significant interest. Topics discussed include: Computational studies on molecules with unusual aromaticity Electronic shells and magnetism in small metal clusters A density functional investigation on the structures, energetics, and properties of sodium clusters through electrostatic guidelines and molecular tailoring The correlation between electron delocalization and ring currents in all metallic aromatic compounds Phenomenological shell model and aromaticity in metal clusters Rationalizing the aromaticity indexes used to describe the aromatic behavior of metal clusters 5f orbital successive aromatic and antiaromatic zones in triangular uranium cluster chemistry This collection of diverse contributions, composed of the work of scientists worldwide, is destined to not only answer puzzling questions about the nature of aromaticity, but also to provoke further inquiry in the minds of researchers.
Author: Ambrish Kumar Srivastava
Publisher: Frontiers Media SA
ISBN: 2889719200
Category : Science
Languages : en
Pages : 108
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Book Description
Author: Stefanie Dehnen
Publisher: Springer
ISBN: 3319522965
Category : Science
Languages : en
Pages : 386
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Book Description
Chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience.
Author: Liudmila Pozhar
Publisher: Elsevier
ISBN: 0123972892
Category : Science
Languages : en
Pages : 383
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Book Description
This is the only book on a novel fundamental method that uses quantum many body theoretical approach to synthesis of nanomaterials by design. This approach allows the first-principle prediction of transport properties of strongly spatially non-uniform systems, such as small QDs and molecules, where currently used DFT-based methods either fail, or have to use empirical parameters. The book discusses modified algorithms that allow mimicking experimental synthesis of novel nanomaterials---to compare the results with the theoretical predictions--and provides already developed electronic templates of sub-nanoscale systems and molecules that can be used as components of larger materials/fluidic systems. - The only publication on quantum many body theoretical approach to synthesis of nano- and sub-nanoscale systems by design. - Novel and existing many-body field theoretical, computational methods are developed and used to realize the theoretical predictions for materials for IR sensors, light sources, information storage and processing, electronics, light harvesting, etc. Novel algorithms for EMD and NEMD molecular simulations of the materials' synthesis processes and charge-spin transport in synthesized systems are developed and described. - Includes the first ever models of Ni-O quantum wires supported by existing experimental data. - All-inclusive analysis of existing experimental data versus the obtained theoretical predictions and nanomaterials templates.
Author: Ram K. Gupta
Publisher: CRC Press
ISBN: 1000640264
Category : Science
Languages : en
Pages : 480
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Book Description
A low-dimensional magnet is a key to the next generation of electronic devices. In some respects, low-dimensional magnets refer to nanomagnets (nanostructured magnets) or single-molecule magnets (molecular nanomagnets). They also include the group of magnetic nanoparticles, which have been widely used in biomedicine, technology, industries, and environmental remediation. Low-dimensional magnetic materials can be used effectively in the future in powerful computers (hard drives, magnetic random-access memory, ultra-low power consumption switches, etc.). The properties of these materials largely depend on the doping level, phase, defects, and morphology. This book covers various nanomagnets and magnetic materials. The basic concepts, various synthetic approaches, characterizations, and mathematical understanding of nanomaterials are provided. Some fundamental applications of 1D, 2D, and 3D materials are covered. This book provides the fundamentals of low-dimensional magnets along with synthesis, theories, structure-property relations, and applications of ferromagnetic nanomaterials. This book broadens our fundamental understanding of ferromagnetism and mechanisms for realization and advancement in devices with improved energy efficiency and high storage capacity.
