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Computational Characterisation of Gold Nanocluster Structures
In this thesis, Andrew Logsdail demonstrates that computational chemistry is a powerful tool in contemporary nanoscience, complementing experimental observations and helping guide future experiments. The aim of this particular PhD is to further our understanding of structural and compositional preferences in gold nanoparticles, as well as the compositional and chemical ordering preferences in bimetallic nanoalloys formed with other noble metals, such as palladium and platinum. Highlights include: calculations of the structural preferences and optical-response of gold nanoparticles and gold-containing nanoalloys; the design and implementation of novel numerical algorithms for the structural characterisation of gold nanoparticles from electron microscopy images; and electronic structure calculations investigating the interaction of gold nanoparticles with graphene and graphite substrates.The results presented here have significant implications for future research on the chemical and physical properties of gold-based nanoparticles and are of interest to many researchers working on experimental and theoretical aspects of nanoscience.
Atomic and Molecular Clusters
Cluster physics is the foundation of the increasingly important field of nanotechnology. Clusters, ranging in size from a few to many millions of atoms, constitute a fascinating field of research in physics, chemistry and materials science. They are formed by most of the elements of the Periodic Table, and the types of bonding and the resultant clusters are equally as varied. This book introduces atomic clusters, ranging from weakly-bonded clusters of argon to strongly-bonded carbon clusters and metal nano-particles. It includes worked examples to enable lecturers and students to gauge their understanding and progress. Atomic and Molecular Clusters describes the experimental generation, detection and interrogation of clusters and theoretical approaches developed to aid understanding of their physical properties. It classifies clusters according to their bonding types and gives examples of present and possible future applications of clusters in electronic, optical and magnetic devices.
Soft Computing Approaches in Chemistry
The contributions to this book cover a wide range of applications of Soft Computing to the chemical domain. The early roots of Soft Computing can be traced back to Lotfi Zadeh's work on soft data analysis [1] published in 1981. 'Soft Computing' itself became fully established about 10 years later, when the Berkeley Initiative in Soft Computing (SISC), an industrial liaison program, was put in place at the University of California - Berkeley. Soft Computing applications are characterized by their ability to: • approximate many different kinds of real-world systems; • tolerate imprecision, partial truth, and uncertainty; and • learn from their environment. Such characteristics commonly l...
Cluster Beam Deposition of Functional Nanomaterials and Devices
Cluster Beam Deposition of Functional Nanomaterials and Devices, Volume 15, provides up-to-date information on the CBD of novel nanomaterials and devices. The book offers an overview of gas phase synthesis in a range of nanoparticles, along with discussions on the development of several devices and applications. Applications include, but are not limited to catalysis, smart nanocomposites, nanoprobes, electronic devices, gas sensors and biosensors. This is an important reference source for materials scientists and engineers who want to learn more about this sustainable, innovative manufacturing technology.
Metal Nanoparticles and Nanoalloys
The field of nanoscience has undergone tremendous growth in the past decade as the number of applications of nanoparticles and nanostructured materials have proliferated. Metal nanoparticles have attracted particular interest due to their potential for applications in areas as diverse as catalysis, medicine and opto-electronics. The chemical and physical properties of metal nanoparticles can vary smoothly or discontinuously with nanoparticle size, depending on the size regime and the property. In the case of bi- or multimetallic nanoparticles ("nanoalloys"), these properties also depend on the elemental composition and the chemical ordering – how the metals are distributed in the nanoparti...
Computational Studies of Transition Metal Nanoalloys
The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.
Metal-Metal Bonds and Clusters in Chemistry and Catalysis
This book contains a series of papers and abstracts from the 7th Industry-University Cooperative Chemistry Program symposium held in the spring of 1989 at Texas A&M University. The symposium was larger than previous IUCCP symposia since it also celebrated the 25 years that had elapsed since the initial discovery by F. A. Cotton and his co-workers of the existence of metal-metal quadruple bonds. Cotton's discovery demonstrated that multiple bonding in inorganic systems is not governed by the same constraints observed in organic chemistry regarding s and p orbital involvement. The d orbitals are involved in the multiple bonding description. The quadruple bond involves considerable d orbital ov...
Structure and Properties of Clusters: from a few Atoms to Nanoparticles
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.
