Computational Characterisation of Gold Nanocluster by Andrew James Logsdail

By Andrew James Logsdail

during this thesis, Andrew Logsdail demonstrates that computational chemistry is a robust instrument in modern nanoscience, complementing experimental observations and assisting consultant destiny experiments. the purpose of this actual PhD is to extra 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, resembling 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 pictures; and digital constitution calculations investigating the interplay of gold nanoparticles with graphene and graphite substrates.The effects provided the following have major implications for destiny examine at the chemical and actual houses of gold-based nanoparticles and are of curiosity to many researchers engaged on experimental and theoretical facets of nanoscience.

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