Modelling nano-clusters and nucleation.
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 TiO(2). 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.
Catlow
C Richard A
CR
University College London, Department of Chemistry, Materials Chemistry, 3rd Floor, Kathleen Lonsdale Building, Gower Street, London, UKWC1E 6BT.
Bromley
Stefan T
ST
Hamad
Said
S
Mora-Fonz
Miguel
M
Sokol
Alexey A
AA
Woodley
Scott M
SM