Study Of The Structural And Electronic Properties Of Aluminum Nano Clusters By Dft
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Electronic and structural properties of nanoclusters
| Author | : Alexey Tal |
| Publisher | : Linköping University Electronic Press |
| Total Pages | : 92 |
| Release | : 2018-03-15 |
| Genre | : |
| ISBN | : 9176853497 |
Nanoclusters have gained a huge interest due to their unique properties. They represent an intermediate state between an atom and a solid, which manifests itself in their atomic configurations and electronic structure. The applications of nanoclusters require detailed understanding of their properties and strongly depend on the ability to control their synthesis process. Significant effort has been invested in modelling of nanoclusters properties. However, the complexity of these systems is such that many aspects of their growth process and properties are yet to be understood. My thesis focuses on describing structural and electronic properties of nanoclusters. In particular, the model for nanoparticles growth in plasma condition is developed and applied, allowing to describe the influence of the plasma conditions on the evaporation, growth and morphological transformation processes. The mechanism driving the morphology transition from icosahedral to decahedral phase is suggested based on force-fields models. Spectroscopic methods allow for precise characterization of nanoclusters and constitute an important tool for analysis of their electronic structure of valence band as well as core-states. The special attention in the thesis is paid to the core-states of nanoclusters and influences that affect them. In particular, the effects of local coordination, interatomic distances and confinement effects are investigated in metal nanoclusters by density functional theory methods. These effects and their contribution to spectroscopic features of nanoclusters in X-ray photoemission are modelled. The relation between the reactivity of nanoclusters and their spectroscopic features calculated in different approximations are revealed and explained. Ceria is a very important system for many applications due to the ability of cerium atoms to change their oxidation state depending on the environment. The shift of the oxidation state and its effects on the core-states is examined with X-ray absorption measurements and modelling allowing to build a rigid foundation for interpretation of the measured spectra and characterization of electronic structure of ceria nanoparticles.
Structure and Properties of Atomic Nanoclusters
| Author | : Julio A. Alonso |
| Publisher | : World Scientific |
| Total Pages | : 492 |
| Release | : 2012 |
| Genre | : Science |
| ISBN | : 1848167334 |
Atomic clusters are aggregates of atoms containing a few to several thousand atoms. Due to the small size of these pieces of matter, the properties of atomic clusters in general are different from those of the corresponding material in the macroscopic bulk phase. This monograph presents the main developments of atomic clusters and the current status of the field. The book treats different types of clusters with very different properties: clusters in which the atoms or molecules are tied by weak van der Waals interactions, metallic clusters, clusters of ionic materials, and network clusters made of typical covalent elements. It includes methods of experimental cluster synthesis as well as the structural, electronic, thermodynamic and magnetic properties of clusters, covering both experiments and the theoretical work that has led to our present understanding of the different properties of clusters. The question of assembling nanoclusters to form solids with new properties is also considered. Having an adequate knowledge of the properties of clusters can be of great help to any scientist working with objects of nanometric size. On the other hand, nanoclusters are themselves potentially important in fields like catalysis and nanomedicine.
Metal Nanoparticles and Clusters
| Author | : Francis Leonard Deepak |
| Publisher | : Springer |
| Total Pages | : 431 |
| Release | : 2017-11-17 |
| Genre | : Technology & Engineering |
| ISBN | : 3319680536 |
This book covers the continually expanding field of metal nanoparticles and clusters, in particular their size-dependent properties and quantum phenomena. The approaches to the organization of atoms that form clusters and nanoparticles have been advancing rapidly in recent times. These advancements are described through a combination of experimental and computational approaches and are covered in detail by the authors. Recent highlights of the various emerging properties and applications ranging from plasmonics to catalysis are showcased.
Metal Clusters at Surfaces
| Author | : Karl-Heinz Meiwes-Broer |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 315 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 3642571697 |
Due to the interaction with the contact medium, the properties of clusters may change or even disappear. Thus the physics of cluster-on-surface systems -- the main subject of this book -- is of fundamental importance. The book addresses a wide audience, from the newcomer to the expert. Starting from fundamental concepts of adsorbate-surface interactions, the modification of electronic properties through electron confinement, and concepts of cluster production, it elucidates the distinct properties of the new metallic nanostructures.
Atomic Clusters with Unusual Structure, Bonding and Reactivity
| Author | : Pratim Kumar Chattaraj |
| Publisher | : Elsevier |
| Total Pages | : 446 |
| Release | : 2022-10-06 |
| Genre | : Science |
| ISBN | : 0128231017 |
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
Computational Quantum Physics and Chemistry of Nanomaterials
| Author | : Mojmír Šob |
| Publisher | : MDPI |
| Total Pages | : 198 |
| Release | : 2021-04-01 |
| Genre | : Science |
| ISBN | : 3036501347 |
This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field
THEORETICAL INVESTIGATION OF AlTiNi TERNARY CLUSTERS: DENSITY FUNCTIONAL THEORY CALCULATIONS AND MOLECULAR DYNAMICS SIMULATIONS.
| Author | : |
| Publisher | : |
| Total Pages | : |
| Release | : 2004 |
| Genre | : |
| ISBN | : |
This doctoral study consists of three parts. In the first part, structural and electronic properties of Al_kTi_lNi_m (k+l+m=2,3) microclusters have been investigated by performing density functional theory (DFT) calculations within the B3LYP [which comprises the Becke-88 exchange functional and the correlation functional of Lee, Yang, and Parr] and the effective core potential (ECP) level. Dimers and trimers of the elements aluminum, titanium, and nickel, and their binary and ternary combinations have been studied in their ground states. The optimum geometries, possible dissociation channels, vibrational properties, and electronic structure of the clusters under study have been obtained. In the second part, after an empirical potential energy function (PEF) has been parametrized for the AlTiNi ternary system, stable (minimum-energy) structures of Al_kTi_lNi_m (k+l+m=4) microclusters have been determined by molecular dynamics (MD) simulations. The energetics of the microclusters in 1K and 300 K have been discussed. By performing, again, DFT calculations (within the B3LYP and ECP level), the possible dissociation channels and electronic properties of the obtained clusters have been calculated. In the last part, using the empirical PEF parametrized previously for the AlTiNi ternary system, minimum-energy structures of Al_nTi_nNi_n (n= 1-16) ternary alloy nanoparticles have been determined by performing MD simulations. The structural and energetic features of the obtained nanoparticles have been investigated.
Structure and Properties of Atomic Nanoclusters
| Author | : Julio A. Alonso |
| Publisher | : World Scientific |
| Total Pages | : 492 |
| Release | : 2012 |
| Genre | : Science |
| ISBN | : 1848167342 |
Atomic clusters are aggregates of atoms containing a few to several thousand atoms. Due to the small size of these pieces of matter, the properties of atomic clusters in general are different from those of the corresponding material in the macroscopic bulk phase. This monograph presents the main developments of atomic clusters and the current status of the field. The book treats different types of clusters with very different properties: clusters in which the atoms or molecules are tied by weak van der Waals interactions, metallic clusters, clusters of ionic materials, and network clusters made of typical covalent elements. It includes methods of experimental cluster synthesis as well as the structural, electronic, thermodynamic and magnetic properties of clusters, covering both experiments and the theoretical work that has led to our present understanding of the different properties of clusters. The question of assembling nanoclusters to form solids with new properties is also considered. Having an adequate knowledge of the properties of clusters can be of great help to any scientist working with objects of nanometric size. On the other hand, nanoclusters are themselves potentially important in fields like catalysis and nanomedicine.
Electronic Properties of Nanoclusters in Amorphous Materials
| Author | : Mikio Fukuhara |
| Publisher | : Cambridge Scholars Publishing |
| Total Pages | : 157 |
| Release | : 2019-09-17 |
| Genre | : Science |
| ISBN | : 152754009X |
Nanometre-sized clusters (nanoclusters) that make up amorphous materials (metallic alloys and organic and inorganic compounds) cast new light on the science and technology of this century. However, because various electronic characteristics of nanoclusters have been discovered during the past decade, there have been few publications concerned with the electronic properties of nanoclusters. This book presents a detailed study of these properties, beginning with their basic characteristics (from alloy synthesis to the electronic rule for the formation of amorphous alloys) to more technical aspects (such as new single electron transistors, superior ballistic conduction).
