By Andrew James Logsdail

In this thesis, Andrew Logsdail demonstrates that computational chemistry is a strong software 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, comparable to palladium and platinum. Highlights comprise: 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 facets of nanoscience.

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M. Aikens, Chirality and electronic structure of the thiolate-protected Au38 nanocluster. J. Am. Chem. Soc. 132(23), 8210–8218 (2010) 32. Z. Wang, O. M. E. Palmer, Real-space observation of prolate monolayer-protected Au38 clusters using aberration-corrected scanning transmission electron microscopy. Small 7(11), 1542–1545 (2011) 33. Y. P. Young, M. Di Vece, S. E. L. C. L. Johnston, J. Jiang, J. Yuan, Three-dimensional atomic-scale structure of size-selected gold nanoclusters. Nature 451(7174), 46–48 (2008) 34.

2], with cores: a Pd1 b Pd13 and c Pd55 . Ih (black squares), I-Dh (red circles) and CO (blue triangles) are shown, with Au N (dashed lines) and Pd N (solid lines) also plotted. Reproduced from [46] by permissionof The Royal Society of Chemistry 34 2 Calculating the Structural Preference of High Symmetry Clusters Fig. 21 Cross section of (Pdcor e Aushell ) N Dh with a monolayer covering on the shell. Left to right: N = 55, 147, 309 and 561, respectively. Pd and Au are represented in blue and gold, respectively.

The linear profiles show the difficulty in identifying atomic columns in these structures when compared to other high-symmetry arrangements [16]. For MP-Au38 (a), use of the LSF FE gives an optimal orientation of (θ, φ, ψ) = (180◦ , −65◦ , 185◦ ) (Fig. 5b), with one other similar orientation (θ + 5◦ , φ + 5◦ ) in the lowest 10 σθ,φ,ψ values; the same is true for the covariance FE where the optimal orientation is (180◦ , −45◦ , 275◦ ), but several rotated orientations (θ , φ, or ψ ± 90◦ ) are competitive.

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