Atomic Structure Prediction Of Nanostructures Clusters And Surfaces

This work fills the gap for a comprehensive reference conveying the developments in global optimization of atomic structures using genetic algorithms. Over the last few decades, such algorithms based on mimicking the processes of natural evolution have made their way from computer science disciplines to solid states physics and chemistry, where they have demonstrated their versatility and predictive power for many materials. Following an introduction and historical perspective, the text moves on to provide an in-depth description of the algorithm before describing its applications to crystal structure prediction, atomic clusters, surface and interface reconstructions, and quasi one-dimensional nanostructures. The final chapters provide a brief account of other methods for atomic structure optimization and perspectives on the future of the field.

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 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.

Explore the theory and applications of superatomic clusters and cluster assembled materials Superatoms: Principles, Synthesis and Applications delivers an insightful and exciting exploration of an emerging subfield in cluster science, superatomic clusters and cluster assembled materials. The book presents discussions of the fundamentals of superatom chemistry and their application in catalysis, energy, materials science, and biomedical sciences. Readers will discover the foundational significance of superatoms in science and technology and learn how they can serve as the building blocks of tailored materials, promising to usher in a new era in materials science. The book covers topics as varied as the thermal and thermoelectric properties of cluster-based materials and clusters for CO2 activation and conversion, before concluding with an incisive discussion of trends and directions likely to dominate the subject of superatoms in the coming years. Readers will also benefit from the inclusion of: A thorough introduction to the rational design of superatoms using electron-counting rules Explorations of superhalogens, endohedrally doped superatoms and assemblies, and magnetic superatoms A practical discussion of atomically precise synthesis of chemically modified superatoms A concise treatment of superatoms as the building blocks of 2D materials, as well as superatom-based ferroelectrics and cluster-based materials for energy harvesting and storage Perfect for academic researchers and industrial scientists working in cluster science, energy materials, thermoelectrics, 2D materials, and CO2 conversion, Superatoms: Principles, Synthesis and Applications will also earn a place in the libraries of interested professionals in chemistry, physics, materials science, and nanoscience.

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.

This book can be regarded as 'Soft computing for physicists and chemists self-taught'. It prepares the readers with a solid background of soft computing and how to adapt soft computing techniques to problem solving in physical and chemical research. Soft computing methods have been little explored by researchers in physical and chemical sciences primarily because of the absence of books that bridge the gap between the traditional computing paradigm pursued by researchers in science and the new soft computing paradigm that has emerged in computer science. This book is the interface between these primary sources and researchers in physics and chemistry.

This book highlights cutting-edge topics in contemporary physics, discussing exciting advances and new forms of thinking in evolving fields with emphases both on natural phenomena and applications to modern engineering. It provides material for thought and practice in nanophysics, plasma physics, and electrodynamics. Nanophysics and plasmas are synergic physical areas where the whole is more than the sum of the parts (quantum, atomic and molecular, electrodynamics, photonics, condensed matter, thermodynamics, transport phenomena). The authors emphasize both fundamentals and more complex concepts, making the contents accessible as well challenging. Nanoscale properties and physical phenomena are explained under the umbrella of quantum physics. Advances made in the physical knowledge of the nanoworld, and its metrology are addressed, along with experimental achievements which have furthered studies of extreme weak forces present at nano- or sub-micron scales. The book does not focus in detail on the diversity of applications in nanotechnology and instrumentation, considering that the reader already has basic prior knowledge on that. It also covers an introduction to plasma universe phenomenology, the basics of advanced mathematics applied to the electromagnetic field, longitudinal forces in the vacuum, concepts of helicity and topological torsion, SU(2) representation of Maxwell equations, 2D representation of the electromagnetic field, the use of the fractional derivative, and ergontropic dynamics. The chapters include theory, applications, bibliographic references, and solved exercises. The synergies of the book’s topics demonstrate their potential in critical issues, such as relieving humans from barriers imposed by energetic and entropic dependencies and penetrating the realm of weak forces at the nanoscale. The book will boost both post-graduate students and mature scientists to implement new scientific and technological projects.

Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.