Structure and Properties of Clusters from a few Atoms to NanoparticlesStructure and Properties of Clusters from a few Atoms to Nanoparticles

[23] J. Sadlej, V. Buch, J.K. Kazimirski, U. Buck, Theoretical Study and Spectra of Cage Clusters (H2O), n=7-10, J. Phys. Chem. A 103,4933-4947 (1999), [24]H.M. Lee, S.B. Suh, J.Y. Lee, P. Tarakeshwar, K.S. Kim, Structures, energies, ...

Author: George Maroulis

Publisher: CRC Press

ISBN: 9789047418603


Page: 220

View: 545

This volume on Clusters brings together contributions from a large number of specialists. A central element for all contributions is the use of advanced computational methodologies and their application to various aspects of structure, reactivity and properties of clusters. The size of clusters varies from a few atoms to nanoparticles. Special emphasis is given to bringing forth new insights on the structure and properties of these systems with an eye towards potential applications in Materials Science. Overal, the volume presents to the readers an amazing wealth of new results. Particular subjects include water clusters, Silicon, Iron, Nickel and Gold clusters, carbon-titanium microclusters and nanoparticles, fullerenes, carbon nanotubes, chiral carbon nanotubes, boron nanoclusters and more.

Theoretical and Quantum Chemistry at the Dawn of the 21st CenturyTheoretical and Quantum Chemistry at the Dawn of the 21st Century

Effects of shape and dopant on structural, optical absorption, Raman and vibrational properties of silver and copper quantum clusters: A density functional theory study, Chin. Phys. B, 23, 117103. Li, W., & Chen, F., (2014).

Author: Tanmoy Chakraborty

Publisher: CRC Press

ISBN: 9781351170949


Page: 696

View: 258

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

Free Atoms Clusters and Nanoscale ParticlesFree Atoms Clusters and Nanoscale Particles

... 266-267 occurrence and analysis techniques, 228 physical properties and theoretical studies, 229 Carbon group clusters ... clusters, C, Si, Ge, Sn, Pb group, 247-250 occurrence and analysis techniques, 233-237 physical properties, ...

Author: Kenneth J. Klabunde

Publisher: Academic Press

ISBN: 9780124107601


Page: 311

View: 840

This book presents coherent and systematic coverage of the broad and dynamic field of free atom and cluster atom chemistry. The text provides a comprehensive overview of the current literature and describes the mostimportant experimental techniques developed since 1980 including bimetallic clusters/catalysts, carbon clusters (fullerenes) and trapped single atoms. Metal atoms, clusters, and particles are covered in sequence with the Periodic Table.

Materials Physics and ChemistryMaterials Physics and Chemistry

Clusters Invoking DFT Based Descriptors. AIP Conf Proc. 2016, 1724, 020072. Ranjan, P.; Kumar, A.; Chakraborty, T. Theoretical analysis: Electronic and Optical 43. Properties of Gold-Silicon Nanoalloy Clusters. Mat. Today Proc.

Author: Satya Bir Singh

Publisher: CRC Press

ISBN: 9781000727951


Page: 290

View: 824

This volume focuses on the development and application of fundamental concepts in mechanics and physics of solids as they pertain to the solution of challenging new problems in diverse areas, such as materials science and micro- and nanotechnology. In this volume, emphasis is placed on the development of fundamental concepts of mechanics and novel applications of these concepts based on theoretical, experimental, or computational approaches, drawing upon the various branches of engineering science and the allied areas within applied mathematics, materials science, and applied physics. Materials Physics and Chemistry: Applied Mathematics and Chemo-Mechanical Analysis emphasizes the basics, such as design, equilibrium, material behavior, and geometry of deformation in simple structures or machines. Readers will find a thorough treatment of stress, strain, and the stress-strain relationships. Meanwhile it provides a solid foundation upon which readers can begin work in composite materials science and engineering. Many chapters include theory components with the equations students need to calculate different properties.

Metal Ligand Interactions in Chemistry Physics and BiologyMetal Ligand Interactions in Chemistry Physics and Biology

Walch, S.P., Bauschlicher, C.W., and Langoff, S.R. (1986) Theoretical studies of diatomic and triatomic systems containing ... of small neutral and cationic Agn clusters: predictions and interpretation of measured properties, J Chem.

Author: N. Russo

Publisher: Springer Science & Business Media

ISBN: 9789401142458


Page: 452

View: 233

Proceedings of the NATO Advanced Study Institute, held in Cetraro (CS) Italy, from 1-12 September 1998

Computational Aspects of Electric Polarizability CalculationsComputational Aspects of Electric Polarizability Calculations

Hence , the dipole polarizability could be one important cluster property to understand the reactivity of the clusters ... The theoretical study of electronic properties of clusters formed by a small amount of atoms have been markedly ...

Author: George Maroulis

Publisher: IOS Press

ISBN: 1586036432


Page: 535

View: 824

"This publication brings together contributions by eminent specialists in the field of the theoretical determination of electric polarizability. The contents of this book cover a wide area of subjects relevant to Chemical Physics, Molecular Physics, Nonlinear Optics and Materials Science. Specific subjects Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, molecular design, electric properties of solvated molecules, NLO materials, Raman intensisties, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more. Common experience had taught us that computational methods originally developed in a given basic science, e.g. physics, can be of paramount importance to other neighbouring sciences, e.g. chemistry, as well as to engineering or technology and, in turn, to society as a whole."

Advances in Quantum Methods and Applications in Chemistry Physics and BiologyAdvances in Quantum Methods and Applications in Chemistry Physics and Biology

For instance, one may choose to study only small(er) clusters or clusters of selected sizes and/or structures. ... In this contribution we shall present results of a theoretical study of the properties of gold clusters.

Author: Matti Hotokka

Publisher: Springer Science & Business Media

ISBN: 9783319015293


Page: 379

View: 540

Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology includes peer-reviewed contributions based on carefully selected presentations given at the 17th International Workshop on Quantum Systems in Chemistry, Physics, and Biology. New trends and state-of-the-art developments in the quantum theory of atomic and molecular systems, and condensed matter (including biological systems and nanostructures) are described by academics of international distinction.

Quantum Mechanical Electronic Structure Calculations with Chemical AccuracyQuantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Theoretical studies of the electronic structures and properties of clusters appear to provide a satisfactory framework for interpreting a variety of experimental measurements. Extensions of these techniques to the study of larger ...

Author: S. Langhoff

Publisher: Springer Science & Business Media

ISBN: 9789401101936


Page: 449

View: 627

The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.

Transition Elements Advances in Research and Application 2012 EditionTransition Elements Advances in Research and Application 2012 Edition

on small iridium clusters - structural evolution, electronic and magnetic properties, and reactivity predictors Research findings, 'A theoretical study on small iridium clusters: structural evolution, electronic and magnetic properties, ...


Publisher: ScholarlyEditions

ISBN: 9781464990540


Page: 2680

View: 950

Transition Elements—Advances in Research and Application: 2012 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Transition Elements. The editors have built Transition Elements—Advances in Research and Application: 2012 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Transition Elements in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Transition Elements—Advances in Research and Application: 2012 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at

Clusters of Atoms and MoleculesClusters of Atoms and Molecules

Note that the values of all three properties IP, EA and 6 are strongly dependent on the cluster geometry. ... 2.1.4 Excited States of Alkali Metal Clusters and their Spectroscopical Properties The theoretical study of excited states of ...

Author: Hellmut Haberland

Publisher: Springer Science & Business Media

ISBN: 9783642843297


Page: 422

View: 687

Clusters of Atoms and Molecules I is devoted to theoretical concepts and experimental techniques important in the rapidly expanding field of cluster science. Cluster properties are dicussed for clusters composed of alkali metals, semiconductors, transition metals, carbon, oxides and halides of alkali metals, rare gases, and neutral molecules. The book contains several well-integrated treatments, all prepared by experts. Each contribution starts out as simple as possible and ends with the latest results, so that the book can serve as a text for a course, an introduction into the field, or as a reference book for the expert.

Progress in the Physics of ClustersProgress in the Physics of Clusters

... reviewed recent experimental and theoretical studies of neutral clusters consisting of a metal atom and polar molecules. ... Fundamental properties of clusters as well as possibilities of their applications attract a large number of ...

Author: G N Chuev

Publisher: World Scientific

ISBN: 9789814495516


Page: 520

View: 774

The physics of clusters is a new and rapidly developing area. It is a frontier in the field of atomic and molecular physics, and condensed matter physics. One of the biggest concerns in the study of the physics of clusters is the methods of cluster measurements. The findings reported in this book on the methods of cluster measurements will lead to new avenues using nondestructive mass spectrometry and dipole mass isomers. Much attention is given to the physics and chemistry of fullerenes and nanotubes, including the problems surrounding the formation and growth of nanotubes, electron characteristics of fullerenes, the influence of solvents, simulation of the properties of carbon clusters, etc. Some unique experimental data on the conversion of aerosols into aerogels with the formation of fractal structures is provided. In addition, the book covers one of the most interesting subjects of modern physics — fractal clusters. Quantitative information on the thermodynamic properties of transition metal clusters, their binding energies to various ligands, and their reactions is obtained using a metal cluster guided ion beam mass spectrometer. Measurement of the thermodynamic stability of transition metal clusters is reported. The thermodynamic data given is unique, in that no comparable information has been obtained from any other method. Other topics of interest include atomic collision processes (including studies of electron attachment); oxidation; fundamental physical and chemical properties of clusters in the gas phase and in plasma (such as their geometrical and electron structure, magnetic, optical, chemical characteristics, etc.), and the wide range of their potential applications (including nucleation and growth of small particles such as aerosols, development of new materials with predetermined properties (cluster ensembles and nanophase materials), growing of thin films, cluster nanowire contacts, cluster lamps, dusty plasma, etc. Contents:Dusty Plasma and Hot Clusters:Ordered Structures in Low Temperature Dusty Plasmas (V E Fortov et al.)Cluster Plasma of Light Source (B M Smirnov)Clusters Consisting of Polar Molecules:Approaching Water Through Clusters (M D Tissandier et al.)Influence of Solvation Upon Electron Affinities of Polar Molecules (V Periquet et al.)Metal Clusters:Thermochemistry and Reactivity of Transition Metal Cluster Ions (P B Armentrout et al.)Shell Structure and Ionization Potentials of Lithium Monoxide Clusters (H Weidele et al.)Theory and Modeling of Clusters:Fullerenes in Solutions (A V Eletskii & M V Okun)Quantum Chemical Simulation of Non-Regular Covalent Structures (A S Kaklyugin & G E Norman)and other papers Readership: Researchers in plasma physics, condensed matter physics, materials science and physical chemistry. Keywords:Clusters;Atomic Physics;Molecular Physics;Condensed Matter;Mass Spectrometry;Fullerenes;Nanotubes;Aerosols;Aerogels;Fractal;Plasma

Lectures on Methods of Electronic Structure CalculationsLectures on Methods of Electronic Structure Calculations

This is also likely to enhance our understanding of the dynamical properties, structural transformation and melting etc. of clusters and will be helpful in understanding chemical reactions on clusters. Theoretical studies (see e.g. Refs ...

Author: V Kumar

Publisher: World Scientific

ISBN: 9789814583275


Page: 396

View: 649

Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc. Contents: Density Functional Theory: Many-Body Effects Without Tears (M P Das)Different Approximations Within Density Functional Theory, Their Advantages and Limitations (U von Barth)Exact Muffin-Tin Orbital Theory (O K Andersen et al.)Solving Electronic Structure Problems with the Recursion Method (R Haydock)Real Space Electronic Structure Calculation Using the Recursion Method (P Vargas C)The Augmented Space and Electronic Structure of Random Binary Alloys (A Mookerjee)KKR Approach to Random Alloys (R Prasad)Self-Consistent Green's Function Method for Random Alloys and Their Surfaces (J Kudrnovský et al.)Magnetism and Compositional Order in Transition Metal Alloys (J B Staunton et al.)First Principles Investigation of Epitaxial Interfaces Using LMTO-Supercell Approach (G P Das)Ab-Initio Molecular-Dynamics: The Car-Parrinello Method (G Pastore)Atomic and Electronic Structure of Clusters from Car-Parrinello Method (V Kumar)Car-Parrinello MD with the Vanderbilt's Ultrasoft Pseudopotentials (K Laasonen) Readership: Researchers in condensed matter physics, materials science and semiconductors.

Band Structure Engineering in Semiconductor MicrostructuresBand Structure Engineering in Semiconductor Microstructures

M. T. Yin and M. L. Cohen, Theory of static structural properties, crystal stability and phase transformations: ... K. Raghavachari, Theoretical study of small silicon clusters: Equilibrium geometries and electronic structures of Sin (n ...

Author: R.A. Abram

Publisher: Springer Science & Business Media

ISBN: 9781475707700


Page: 400

View: 371

This volume contains the proceedings of the NATO Advanced Research Workshop on Band Structure Engineering in Semiconductor Microstructures held at Il Ciocco, Castelvecchio Pascali in Tuscany between 10th and 15th April 1988. Research on semiconductor microstructures has expanded rapidly in recent years as a result of developments in the semiconductor growth and device fabrication technologies. The emergence of new semiconductor structures has facilitated a number of approaches to producing systems with certain features in their electronic structure which can lead to useful or interesting properties. The interest in band structure engineering has stimd ated a variety of physical investigations and nove 1 device concepts and the field now exhibits a fascinating interplay betwepn pure physics and device technology. Devices based on microstruc tures are useful vehicles for fundamental studies but also new device ideas require a thorough understanding of the basic physics. Around forty researchers gathered at I1 Ciocco in the Spring of 1988 to discuss band structure engineering in semiconductor microstructures.

Lipophilicity in Drug Action and ToxicologyLipophilicity in Drug Action and Toxicology

... a Consistent Set of Various Calculated Properties for van der Waals Clusters The main advantage of theoretical study of a molecular cluster is the fact that a nearly complete set of consistent cluster properties can be generated.

Author: Vladimir Pliska

Publisher: John Wiley & Sons

ISBN: 9783527614981


Page: 463

View: 876

In keeping with the outstanding importance of lipophilicity in biosciences, this volume examines all its facets in more than twenty contributions from leading experts. It offers a thorough and highly topical survey of this rapidly developing field of research. Color plates demonstrating structural aspects, a vast number of references, and the straightforward presentation of the material make this volume a invaluable tool for all researchers involved in drug design or in the investigation of drug action.