Metal Clusters And Nanoalloys

Metallic nanoparticles hold promise for their potential applications in a wide array of disciplines ranging from materials science to medicine. This book brings the power of theoretical methods to an audience of experimentalists, and explicates the simulation of metallic clusters and nanoparticles. It begins with a summary of the current state of research on metallic nanoparticles, then moves on to the current state of the art in theory of metallic nanoparticldes, and then explains why and how these tools help experimentalists. Contributions are provided by renowned experts in the field from across the world.

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 nanoparticles.It is this tunability of behavior that makes metal nanoparticles and nanoalloys so versatile and appealing. This book begins with a tutorial introducing the theoretical ideas and models that have been developed to understand metal nanoparticles. It gives an overview of experimental methods for generating and characterizing metal nanoparticles and nanoalloys and of their properties and applications, providing an introduction to material covered in more depth in subsequent chapters. A major theme of all the chapters is the effect of nanoparticle size, shape and surface chemistry on their properties – especially optical and catalytic properties. A unified discussion of the inter-relations between modelling, synthesis and physical properties of nanoparticles and nanoalloys A discussion of the most promising new catalytic and photocatalytic applications of nanoparticles and the approaches used to achieve these goals A tutorial introduction which provides a basis for understanding the subsequent specialized chapters

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.

Nanoalloys, Second Edition, provides a self-contained reference on the physics and chemistry of nanoscale alloys, dealing with all important aspects that range from the theoretical concepts and the practical synthesis methods to the characterization tools. The book also covers modern applications of nanoalloys in materials science, catalysis or nanomedicine and discusses their possible toxicity. Covers fundamentals and applicative aspects of nanoalloys in a balanced presentation, including theoretical and experimental perspectives Describes physical and chemical approaches, synthesis and characterization tools Illustrates the potential benefit of alloying on various applications ranging from materials science to energy production and nanomedicine Updates and adds topics not fully developed at the time of the 1st edition, such as toxicity and energy applications

​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.