Density-functional Description of Metal Clusters PDF Download
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Author: Karsten Andrae
Publisher:
ISBN: 9783897003958
Category : Metal clusters
Languages : en
Pages : 106
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Book Description
Clusters occupy the region between atoms and bulk and hence are valuable tools for the understanding of macroscopic properties. A main topic of this work is the time evolution of small and of medium size positively charged sodium clusters. In the sense of a pump- and probe experiment, clusters are exposed to a laser field. After the first pulse, called the pump pulse, another time-shifted probe pulse is sent to the cluster. It is found that the time-evolution of the rms-radius or the quadrupole deformation are accessible with the electronic dipol signal and the amount of emitted electrons. Furthermore spinpolarized clusters are investigated. Moreover we see hints that the bonding type is more covalent than metallic. This has similarities to the trends in (spinsaturated) magnesium clusters where small samples are rather covalent.
Author: Karsten Andrae
Publisher:
ISBN: 9783897003958
Category : Metal clusters
Languages : en
Pages : 106
Get Book Here
Book Description
Clusters occupy the region between atoms and bulk and hence are valuable tools for the understanding of macroscopic properties. A main topic of this work is the time evolution of small and of medium size positively charged sodium clusters. In the sense of a pump- and probe experiment, clusters are exposed to a laser field. After the first pulse, called the pump pulse, another time-shifted probe pulse is sent to the cluster. It is found that the time-evolution of the rms-radius or the quadrupole deformation are accessible with the electronic dipol signal and the amount of emitted electrons. Furthermore spinpolarized clusters are investigated. Moreover we see hints that the bonding type is more covalent than metallic. This has similarities to the trends in (spinsaturated) magnesium clusters where small samples are rather covalent.
Author: D.E. Ellis
Publisher: Springer Science & Business Media
ISBN: 9401104875
Category : Science
Languages : en
Pages : 321
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Book Description
Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.
Author: Paola Nava
Publisher: Cuvillier Verlag
ISBN: 3865375960
Category :
Languages : en
Pages : 125
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Book Description
Author: George Maroulis
Publisher: CRC Press
ISBN: 9047418603
Category : Mathematics
Languages : en
Pages : 213
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Book Description
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.
Author: Walter Ekardt
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 312
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Book Description
Metal Clusters Edited by Walter Ekardt Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany The current state of knowledge on these aggregated metal atoms, including both the fundamental principles and recent results, is presented here in a comprehensive form. Emphasis is placed on the theory linking it to the latest experimental results. Topics covered include: The Jellium Model; The Quantum Chemical Approach; Density Functional Theory and Car-Parrinello Molecular Dynamics; Dissociation, Fragmentation and Fission; Optical and Thermal Properties of Sodium Clusters; and Magnetic Properties of Transition Metal Clusters. Metal Clusters is set to become the standard reference work in this mature field and will be invaluable for all researchers in a broad range of disciplines from theoretical chemistry to condensed matter physics and materials science.
Author: Alexander Genest
Publisher:
ISBN:
Category :
Languages : en
Pages : 161
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Book Description
Author: Daniel Glossman-Mitnik
Publisher: BoD – Books on Demand
ISBN: 1839698454
Category : Science
Languages : en
Pages : 332
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Book Description
Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.
Author: Chang-Hong Chien
Publisher:
ISBN:
Category :
Languages : en
Pages : 266
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Book Description
Author: Mario Bandić
Publisher:
ISBN:
Category :
Languages : en
Pages : 123
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Book Description
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.
