By Andrew James Logsdail
In this thesis, Andrew Logsdail demonstrates that computational chemistry is a robust device in modern nanoscience, complementing experimental observations and assisting 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, 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 offered right here 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 features of nanoscience.
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Additional info for Computational Characterisation of Gold Nanocluster Structures
In the presence of the thiolate ligands this becomes psuedo-Oh , as the ligands do not align symmetrically. This leads to a frustrated function landscape, with many competitive, but disconnected, minima. 68 MP-Au38 (b) 46 3 Method Development for Comparing Scanning Transmission Fig. 1. Profiles given where (θ, φ, ψ) is: b (180◦ , −65◦ , 185◦ ) (black, solid line); c (270◦ , −45◦ , 185◦ ) (red, dotted line); d (180◦ , −45◦ , 275◦ ) (blue, dashed line); and e (180◦ , −45◦ , 270◦ ) (green, long-dashed line).
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