Dft Based Studies On Atomic Clusters

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DFT-Based Studies On Atomic Clusters

Author : Ambrish Kumar Srivastava
Publisher : Bentham Science Publishers
ISBN 13 : 9815274058
Total Pages : 128 pages
Book Rating : 4.8/5 (152 download)

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Book Synopsis DFT-Based Studies On Atomic Clusters by : Ambrish Kumar Srivastava

Download or read book DFT-Based Studies On Atomic Clusters written by Ambrish Kumar Srivastava and published by Bentham Science Publishers. This book was released on 2024-09-03 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theory of Atomic and Molecular Clusters

Author : Julius Jellinek
Publisher : Springer Science & Business Media
ISBN 13 : 9783540620006
Total Pages : 444 pages
Book Rating : 4.6/5 (2 download)

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Book Synopsis Theory of Atomic and Molecular Clusters by : Julius Jellinek

Download or read book Theory of Atomic and Molecular Clusters written by Julius Jellinek and published by Springer Science & Business Media. This book was released on 1999 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book summarises contemporary knowledge about the theory of atomic and molecular clusters. New results are discussed on a high theoretical level. Access to this field of research is given by an explanation of the various subjects in introductory chapters.

Atomic Clusters

Author :
Publisher : Elsevier
ISBN 13 : 0080475957
Total Pages : 649 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Atomic Clusters by :

Download or read book Atomic Clusters written by and published by Elsevier. This book was released on 2007-05-24 with total page 649 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic Clusters: From Gas Phase to Deposited brings together a series of chapters, prepared by acknowledged experts in their fields. Both fundamental and practical aspects are addressed of the physics and chemistry of a novel state of matter, namely clusters of small numbers of atoms of nanometre dimensions. This is a field of nanoscience that existed before the word was invented, but has particularly achieved major advances in the recent years. * Contributions from leading experts in solid surfaces research* Cluster science is concerned with the properties of materials on the nano-metre scale* Brings together work on both free (gas-phase) clusters and those deposited on surfaces

Atomic Clusters with Unusual Structure, Bonding and Reactivity

Author : Pratim Kumar Chattaraj
Publisher : Elsevier
ISBN 13 : 0128231017
Total Pages : 446 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Atomic Clusters with Unusual Structure, Bonding and Reactivity by : Pratim Kumar Chattaraj

Download or read book Atomic Clusters with Unusual Structure, Bonding and Reactivity written by Pratim Kumar Chattaraj and published by Elsevier. This book was released on 2022-10-06 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Atomic Clusters: Theory & Experiments

Author : Ambrish Kumar Srivastava
Publisher : Frontiers Media SA
ISBN 13 : 2889719200
Total Pages : 108 pages
Book Rating : 4.8/5 (897 download)

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Book Synopsis Atomic Clusters: Theory & Experiments by : Ambrish Kumar Srivastava

Download or read book Atomic Clusters: Theory & Experiments written by Ambrish Kumar Srivastava and published by Frontiers Media SA. This book was released on 2022-01-03 with total page 108 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Ground State Structural Searches for Boron Atomic Clusters Using Density Functional Theory

Author : John Kamau
Publisher : GRIN Verlag
ISBN 13 : 3346502848
Total Pages : 64 pages
Book Rating : 4.3/5 (465 download)

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Book Synopsis Ground State Structural Searches for Boron Atomic Clusters Using Density Functional Theory by : John Kamau

Download or read book Ground State Structural Searches for Boron Atomic Clusters Using Density Functional Theory written by John Kamau and published by GRIN Verlag. This book was released on 2021-09-29 with total page 64 pages. Available in PDF, EPUB and Kindle. Book excerpt: Master's Thesis from the year 2008 in the subject Chemistry - Physical and Theoretical Chemistry, , course: Physics, language: English, abstract: Elemental boron has a fascinating chemical versatility that is unique among the elements of the periodic table. The study of the evolution of boron atomic clusters and their chemical and physical properties is of fundamental interest to researchers interested in nanotechnology. One of the most difficult problems in the study of boron clusters is finding their ground state cluster structures. The atomic arrangements in clusters are generally very different from those in corresponding bulk materials, such that chemical intuition cannot be trusted to generate optimal structures. An unbiased search method was used to search for these stable boron structures. It took advantage of the relative speed of the density functional-based tight binding (DFTB) method to identify low-lying local structures and then used the more accurate density functional theory (DFT) to find the ground state structures. In this project we used a computational scheme to predict the best atomic arrangements of boron clusters. A completely unbiased search mechanism was implemented to determine optimal boron clusters. An approximate model was first used to locate minimum energy conformations followed by a more accurate first principles calculation to get the global minimum. Our results were then validated by comparisons to those reported in literature. The objective was to perform a consistent search of cluster sizes ranging from sizes n = 2-14, 16, 18 and 20. This was done to not only study where boron makes its transition from flat to three-dimensional clusters, but also to determine patterns in their evolution with size. The motivation behind our work and the long-term goal involved exploring the viability of the existence of large cage-like boron clusters, like B80, which have been proposed in literature as being extremely stable.

Nanoalloys

Author : Dominique Bazin
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128059591
Total Pages : 101 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Nanoalloys by : Dominique Bazin

Download or read book Nanoalloys written by Dominique Bazin and published by Elsevier Inc. Chapters. This book was released on 2013-03-12 with total page 101 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Recent Developments and Applications of Modern Density Functional Theory

Author : Jorge M. Seminario
Publisher : Elsevier
ISBN 13 : 0080540392
Total Pages : 863 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Recent Developments and Applications of Modern Density Functional Theory by : Jorge M. Seminario

Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario and published by Elsevier. This book was released on 1996-11-18 with total page 863 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.

Computer Simulation of Materials at Atomic Level

Author : P鈋ter·De鈇k
Publisher : John Wiley & Sons
ISBN 13 : 9783527402908
Total Pages : 742 pages
Book Rating : 4.4/5 (29 download)

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Book Synopsis Computer Simulation of Materials at Atomic Level by : P鈋ter·De鈇k

Download or read book Computer Simulation of Materials at Atomic Level written by P鈋ter·De鈇k and published by John Wiley & Sons. This book was released on 2000 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Clusters – Contemporary Insight in Structure and Bonding

Author : Stefanie Dehnen
Publisher : Springer
ISBN 13 : 3319522965
Total Pages : 386 pages
Book Rating : 4.3/5 (195 download)

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Book Synopsis Clusters – Contemporary Insight in Structure and Bonding by : Stefanie Dehnen

Download or read book Clusters – Contemporary Insight in Structure and Bonding written by Stefanie Dehnen and published by Springer. This book was released on 2017-03-23 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Recent Advances in Density Functional Methods

Author : Delano Pun Chong
Publisher : World Scientific
ISBN 13 : 9789810231606
Total Pages : 344 pages
Book Rating : 4.2/5 (316 download)

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Book Synopsis Recent Advances in Density Functional Methods by : Delano Pun Chong

Download or read book Recent Advances in Density Functional Methods written by Delano Pun Chong and published by World Scientific. This book was released on 1995 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.

Theory of Atomic and Molecular Clusters

Author : Julius Jellinek
Publisher : Springer Science & Business Media
ISBN 13 : 364258389X
Total Pages : 438 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Theory of Atomic and Molecular Clusters by : Julius Jellinek

Download or read book Theory of Atomic and Molecular Clusters written by Julius Jellinek and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Nanoclusters

Author : Purusottam Jena
Publisher : Elsevier
ISBN 13 : 0444534407
Total Pages : 594 pages
Book Rating : 4.4/5 (445 download)

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Book Synopsis Nanoclusters by : Purusottam Jena

Download or read book Nanoclusters written by Purusottam Jena and published by Elsevier. This book was released on 2011-02-08 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive book on Nanoclusters comprises sixteen authoritative chapters written by leading researchers in the field. It provides insight into topics that are currently at the cutting edge of cluster science, with the main focus on metal and metal compound systems that are of particular interest in materials science, and also on aspects related to biology and medicine. While there are numerous books on clusters, the focus on clusters as a bridge across disciplines sets this book apart from others. Delivers cutting edge coverage of cluster science Covers a broad range of topics in physics, chemistry, and materials science Written by leading researchers in the field

Aromaticity and Metal Clusters

Author : Pratim Kumar Chattaraj
Publisher : CRC Press
ISBN 13 : 9781439813355
Total Pages : 466 pages
Book Rating : 4.8/5 (133 download)

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Book Synopsis Aromaticity and Metal Clusters by : Pratim Kumar Chattaraj

Download or read book Aromaticity and Metal Clusters written by Pratim Kumar Chattaraj and published by CRC Press. This book was released on 2010-10-15 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Applied Chemistry and Chemical Engineering, Volume 4

Author : A. K. Haghi
Publisher : CRC Press
ISBN 13 : 1351801260
Total Pages : 370 pages
Book Rating : 4.3/5 (518 download)

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Book Synopsis Applied Chemistry and Chemical Engineering, Volume 4 by : A. K. Haghi

Download or read book Applied Chemistry and Chemical Engineering, Volume 4 written by A. K. Haghi and published by CRC Press. This book was released on 2017-12-22 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applied Chemistry and Chemical Engineering, Volume 4: Experimental Techniques and Methodical Developments provides a detailed yet easy-to-follow treatment of various techniques useful for characterizing the structure and properties of engineering materials. This timely volume provides an overview of new methods and presents experimental research in applied chemistry using modern approaches. Each chapter describes the principle of the respective method as well as the detailed procedures of experiments with examples of actual applications and then goes on to demonstrate the advantage and disadvantages of each physical technique. Thus, readers will be able to apply the concepts as described in the book to their own experiments. The book is broken into several subsections: Polymer Chemistry and Technology Computational Approaches Clinical Chemistry and Bioinformatics Special Topics This volume presents research and reviews and information on implementing and sustaining interdisciplinary studies in science, technology, engineering, and mathematics.

Virtual Synthesis of Nanosystems by Design

Author : Liudmila Pozhar
Publisher : Elsevier
ISBN 13 : 0123972892
Total Pages : 383 pages
Book Rating : 4.1/5 (239 download)

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Book Synopsis Virtual Synthesis of Nanosystems by Design by : Liudmila Pozhar

Download or read book Virtual Synthesis of Nanosystems by Design written by Liudmila Pozhar and published by Elsevier. This book was released on 2015-02-20 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Clusters

Author : Minh Tho Nguyen
Publisher : Springer
ISBN 13 : 3319489186
Total Pages : 372 pages
Book Rating : 4.3/5 (194 download)

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Book Synopsis Clusters by : Minh Tho Nguyen

Download or read book Clusters written by Minh Tho Nguyen and published by Springer. This book was released on 2017-01-31 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of atomic clusters continues to attract great interest amongst physicists and chemists alike. This is in part due to their intrinsic properties and potential industrial applications. The first part of Binary Clusters is devoted to recent developments in experimental techniques, the second part covers a variety of theoretical approaches. Different theoretical methods based on group/graph theories and quantum chemical computational methods as well as various spectroscopy techniques (such as mass, laser, infrared, photoelectron etc.) are applied to the determination of the existence of geometrical and electronic structures, chemical bonding phenomena, and the thermodynamic stabilities of several classes of binary clusters. All chapters within this review volume have been contributed by experts in chemistry, physics, and material sciences based at the University of Leuven, Belgium. This book is aimed at professionals and students working in cluster science.