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By Andrew James Logsdail

In this thesis, Andrew Logsdail demonstrates that computational chemistry is a strong device in modern nanoscience, complementing experimental observations and supporting consultant destiny experiments. the purpose of this actual PhD is to additional our figuring out of structural and compositional personal tastes in gold nanoparticles, in addition to the compositional and chemical ordering personal tastes in bimetallic nanoalloys shaped with different noble metals, similar to palladium and platinum. Highlights contain: calculations of the structural personal tastes and optical-response of gold nanoparticles and gold-containing nanoalloys; the layout and implementation of novel numerical algorithms for the structural characterisation of gold nanoparticles from electron microscopy photographs; and digital constitution calculations investigating the interplay of gold nanoparticles with graphene and graphite substrates.The effects offered the following have major implications for destiny learn at the chemical and actual houses of gold-based nanoparticles and are of curiosity to many researchers engaged on experimental and theoretical elements of nanoscience.

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