Structure and Properties of Clusters: from a few Atoms to Nanoparticles

ISBN-13: 9781138412989 / Angielski / Twarda / 2023 / 212 str.

George Maroulis

Opis

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.

Contains contributions from a large number of specialists on the topic of clusters, whose size varies from a few atoms to nanoparticles. This book also looks at the use of advanced computational methodologies and their application to various aspects of structure, reactivity and properties of clusters.

Spis treści

Positional isotope effect for the water tetramer, Tight-binding calcium clusters from adaptive tempering Monte Carlo simulation, Magnetic and spectroscopic properties of deposited transition metal clusters: A case study for Os on Fe(OOl), A density functional study of structures and vibrations of Ta3O and Ta3O, A density functional study of structure and stability of Ni8,Ni 8+ and Ni8. cluster, Close-packing transitions in clusters of Lennard-Jones spheres, Dynamic breaking and restoring of finite water chains inside carbon nanotubes, Frequency dependence of chiral carbon nanotubes electronic hyperpolarizability determined with sum-overstates method, Structural stability of Cm Tin microclusters and nanoparticles: Molecular-dynamics simulations, Density Functional Study of Beryllium Clusters, Dissociative and associative attachment of CO, N 2, and NO to iron clusters Fe4, Fe 4-, and Fe 4, Recent progress in the computational study of transition metal doped Si clusters, Ab initio studies on the aromaticity of mixed tetramer neutral clusters, On the performance of DFT methods on electric polarizability and hyperpolarizability calculations for the lithium tetramer, Interaction of nitric oxide and nitric oxide dimer with silver clusters, The 2D-3D structural transition and chemical bonding in elemental boron nanoclusters, Li and Be clusters: Structure, bonding and odd-even effects in half-filled systems, Clustering of water molecules on model soot particles: an ab initio study, Electron correlation effects in small iron clusters, A theoretical study on size-dependent properties of rock-salt ZnS clusters, Enhancement of fullerene stabilities from excited electronic states, Fusion and fission of atomic clusters: recent advances, Structural and electronic properties of gold clusters, Cluster origin of the solubility of single-wall carbon nanotubes, The story of the Si6 magic cluster, Structures and stabilities of small silicon cluster: High-level ab initio calculations of Si6

O autorze

Maroulis, George