By Andrew James Logsdail

In this thesis, Andrew Logsdail demonstrates that computational chemistry is a strong device in modern nanoscience, complementing experimental observations and aiding 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, 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 pictures; and digital constitution calculations investigating the interplay of gold nanoparticles with graphene and graphite substrates.The effects awarded 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 points of nanoscience.

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References 1. L. Johnston, Atomic and Molecular Clusters (Taylor and Francis, London, 2002) 2. F. Baletto, R. Ferrando, A. Fortunelli, F. Montalenti, C. Mottet, Crossover among structural motifs in transition and noble-metal clusters. J. Chem. Phys. 116(9), 3856–3863 (2002) 3. R. Ferrando, J. L. Johnston, Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem. Rev. 108(3), 845–910 (2008) 4. F. Baletto, R. Ferrando, Structural properties of nanoclusters: energetic, thermodynamic, and kinetic effects.

Through the middle of the image 48 3 Method Development for Comparing Scanning Transmission Fig. 2. Profiles given where (θ, φ, ψ) is: b (125◦ , 5◦ , 265◦ ) (black, solid line); c (10◦ , −25◦ , 320◦ ) (red, dotted line); and d (300◦ , 45◦ , 160◦ ) (blue, dashed line). e. e. θ + 180◦ or ψ + 180◦ ). Introduction of a background threshold to remove background interference does not improve the frustrated landscape for the covariance FE, whilst the LSF FE shows a more consistent result with 5 of the lowest 10 minima being related (θ or φ or ψ ± 10◦ ) to the global minimum (GM).

Johnston, Modelling gold clusters with an empirical many-body potential. Eur. Phys. J. D. 12(1), 161–169 (2000) 25. M. T. G. N. Shafigullin, I. L. Whetten, Optical absorption spectra of nanocrystal gold molecules. J. Phys. Chem. B 101(19), 3706–3712 (1997) 26. H. N. Barnett, U. Landman, Electronic structure of passivated Au38 (SCH3)24 nanocrystal. Phys. Rev. Lett. 82(16), 3264–3267 (1999) 27. H. Häkkinen, M. Walter, H. Grönbeck, Divide and protect: capping gold nanoclusters with molecular gold-thiolate rings.

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