期刊
REPORTS ON PROGRESS IN PHYSICS
卷 73, 期 8, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0034-4885/73/8/086502
关键词
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资金
- ARC [DP0986752]
- CSIRO
- Australian National Computational Infrastructure (NCI)
As we learn more about the physics, chemistry and engineering of materials at the nanoscale, we find that the development of a complete understanding is not (in general) possible using one technique alone. Computer simulations provide a very valuable addition to our scientific repertoire, but it is not immediately intuitive which of the many methods available are right for a given problem. In this paper, various computational approaches are described as they apply to the study of the structure and formation of discrete inorganic nanoparticles. To illustrate how these methods are best used, results of studies from many research groups are reviewed, and informal case studies are constructed on carbon, titania and gold nanoparticles.
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