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Gold --- Gold alloys --- Or --- Metallurgy --- Métallurgie

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In this thesis, Andrew Logsdail demonstrates that computational chemistry is a powerful tool in contemporary nanoscience, complementing experimental observations and helping guide future experiments. The aim of this particular PhD is to further our understanding of structural and compositional preferences in gold nanoparticles, as well as the compositional and chemical ordering preferences in bimetallic nanoalloys formed with other noble metals, such as palladium and platinum. Highlights include: calculations of the structural preferences and optical-response of gold nanoparticles and gold-containing nanoalloys; the design and implementation of novel numerical algorithms for the structural characterisation of gold nanoparticles from electron microscopy images; and electronic structure calculations investigating the interaction of gold nanoparticles with graphene and graphite substrates.The results presented here have significant implications for future research on the chemical and physical properties of gold-based nanoparticles and are of interest to many researchers working on experimental and theoretical aspects of nanoscience.

Chemical thermodynamics --- Chemical structure --- Chemistry --- Enzymology --- Computer. Automation --- katalyse --- moleculen --- thermodynamica --- nanotechniek --- biochemie --- chemie --- informatica --- biotechnologie --- atomen --- moleculaire biologie --- enzymen --- Gold alloys --- Nanoparticles. --- Structure. --- Mathematics.

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This thesis addresses the fabrication and investigation of the optical response of gold nanoparticle arrays supported on insulating LiF(110) nanopatterned substrates. Motivated by the discovery of the intriguing effects that arise when electromagnetic radiation interacts with metallic nanostructures, the thesis focuses on the application of bottom-up approaches to the fabrication of extended-area plasmonic nanostructures, and the optimization of their optical response. By developing a sophisticated effective-medium model and comparing the experimental findings with model calculations, the author explores the role of the interparticle electromagnetic coupling and array dimensionality on the collective plasmonic behavior of the array, giving insights into the physical mechanisms governing the optical response.

Gold alloys. --- Nanoparticles. --- Nanostructured materials. --- Nanotechnology. --- Physics. --- Chemical & Materials Engineering --- Engineering & Applied Sciences --- Physics --- Physical Sciences & Mathematics --- Light & Optics --- Applied Physics --- Materials Science --- Gold. --- Specie --- Atoms. --- Nanoscale science. --- Nanoscience. --- Nanostructures. --- Optics, Lasers, Photonics, Optical Devices. --- Nanoscale Science and Technology. --- Atomic, Molecular, Optical and Plasma Physics. --- Nanostructured materials --- Particles --- Native element minerals --- Precious metals --- Transition metals --- Money --- Molecular technology --- Nanoscale technology --- High technology --- Lasers. --- Photonics. --- Natural philosophy --- Philosophy, Natural --- Physical sciences --- Dynamics --- Chemistry, Physical and theoretical --- Matter --- Stereochemistry --- Nanoscience --- Nano science --- Nanoscale science --- Nanosciences --- Science --- New optics --- Optics --- Light amplification by stimulated emission of radiation --- Masers, Optical --- Optical masers --- Light amplifiers --- Light sources --- Optoelectronic devices --- Nonlinear optics --- Optical parametric oscillators --- Constitution