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Modelling nano-clusters and nucleation

Catlow, CRA; Bromley, ST; Hamad, S; Mora-Fonz, M; Sokol, AA; Woodley, SM; (2010) Modelling nano-clusters and nucleation. PHYS CHEM CHEM PHYS , 12 (4) 786 - 811. 10.1039/b916069h.

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Abstract

We review the growing role of computational techniques in modelling the structures and properties of nano-particulate oxides and sulphides. We describe the main methods employed, including those based on both electronic structure and interatomic potential approaches. Particular attention is paid to the techniques used in searching for global minima in the energy landscape defined by the nano-particle cluster. We summarise applications to the widely studied ZnO and ZnS systems, to silica nanochemistry and to group IV oxides including TiO2. We also consider the special case of silica cluster chemistry in solution and its importance in understanding the hydrothermal synthesis of microporous materials. The work summarised, together with related experimental studies, demonstrates a rich and varied nano-cluster chemistry for these materials.

Type:Article
Title:Modelling nano-clusters and nucleation
DOI:10.1039/b916069h
Keywords:SILICON-OXIDE CLUSTERS, MOLECULAR-DYNAMICS SIMULATIONS, DENSITY-FUNCTIONAL THEORY, ELECTRONIC-STRUCTURE, GLOBAL OPTIMIZATION, LASER-ABLATION, ZNS NANOTUBES, ZINC-OXIDE, 1ST-PRINCIPLES CALCULATIONS, OPTICAL-PROPERTIES
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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