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

by Maroulis,George

• ISBN13: 9789067644563
• ISBN10: 9067644560
• Format: Nonspecific Binding
• Copyright: 2006-10-27
• Publisher: CRC Press

Summary

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.

Table of Contents

Positional isotope effect for the water tetramer	p. 1
Tight-binding calcium clusters from adaptive tempering Monte Carlo simulation	p. 9
Magnetic and spectroscopic properties of deposited transition metal clusters : a case study for Os on Fe(001)	p. 16
A density functional study of structures and vibrations of Ta[subscript 3]O and Ta[subscript 3]O	p. 22
A density functional study of structure and stability of Ni[subscript 8], Ni[subscript 8][superscript +] and Ni[subscript 8][superscript -] cluster	p. 30
Close-packing transitions in clusters of Lennard-Jones spheres	p. 42
Dynamic breaking and restoring of finite water chains inside carbon nanotubes	p. 50
Frequency dependence of chiral carbon nanotubes electronic hyperpolarizability determined with sum-over-states method	p. 55
Structural stability of C[subscript m]Ti[subscript n] microclusters and nanoparticles : molecular-dynamics simulations	p. 61
Density functional study of beryllium clusters	p. 67
Dissociative and associative attachment of CO, N[subscript 2], and NO to iron clusters Fe[subscript 4], Fe[subscript 4][superscript -], and Fe[subscript 4][superscript +]	p. 77
Recent progress in the computational study of transition metal doped Si clusters	p. 86
Ab initio studies on the aromaticity of mixed tetramer neutral clusters	p. 97
On the performance of DFT methods on electric polarizability and hyperpolarizability calculations for the lithium tetramer	p. 103
Interaction of nitric oxide and nitric oxide dimer with silver clusters	p. 110
The 2D-3D structural transition and chemical bonding in elemental boron nanoclusters	p. 116
Li and Be clusters : structure, bonding and odd-even effects in half-filled systems	p. 128
Clustering of water molecules on model soot particles : an ab initio study	p. 134
Electron correlation effects in small iron clusters	p. 145
A theoretical study on size-dependent properties of rock-salt ZnS clusters	p. 154
Enhancement of fullerene stabilities from excited electronic states	p. 160
Fusion and fission of atomic clusters : recent advances	p. 169
Structural and electronic properties of gold clusters	p. 175
Cluster origin of the solubility of single-wall carbon nanotubes	p. 187
The story of the Si[subscript 6] magic cluster	p. 193
Structures and stabilities of small silicon cluster : high-level ab initio calculations of Si[subscript 6]	p. 199
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