Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties.
This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research.
- Explores how computational modelling can be successfully applied at the nanoscale level
- Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters
- Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications
2. Global optimisation of nanoclusters
3. Cluster-assembled materials
4. Thermodynamics of clusters and nanoparticles
5. Supported metal cluster catalysts
6. Nanoalloy clusters and particles
7. Fullerenes and other cage-like nanoclusters
8. Modelling using nanoparticles versus periodic systems
9. Nucleation and growth of nanoparticles
10. Electronic and optical properties of nanoparticles
11. Biomedical applications of nanoparticles
12. Ligated and/or solvated nanoclusters
13. Size-dependent crossovers in structure and properties
Stefan T. Bromley is ICREA Research Professor at the Institute of Theoretical and Computational Chemistry at the University of Barcelona (IQTUB) where he heads the Nanoclusters and Nanostructured Materials group. His research focuses on the computational modelling of nanostructured materials, in particular on how nanomaterials evolve with increasing size, and the design of new nanomaterials using nanoscale building blocks
Woodley, Scott M.
Scott M. Woodley is a Reader of Computational Chemistry and Physics at University College London, UK. His research focuses on the development and implementation of software for modelling the atomic and electronic structure of materials, along with their properties.