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# Computational characterisation of gold nanocluster structures

Logsdail, Andrew James (2012)
Ph.D. thesis, University of Birmingham.

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## Abstract

This thesis presents computational work on the structures, characterisation and optical properties of homogeneous gold nanoclusters, and gold-containing bimetallic nanoalloys. An introductory overview of nanoscience is followed by four results chapters in which various computational methods are applied to elucidate properties that are not fully understood; from these results areas for future development, and application, are identifed. Chapter 2 looks at structural motif preference as a function of composition and size for Au and Pd. Bimetallic (AuPd)$$_N$$ particles are further studied, with thermodynamic preference found for Au$$_{shell}$$Pd$$_{core}$$ configurations with a monolayer Au shell. Chapter 3 discusses the development and implementation of a genetic algorithm designed to aid the determination of the structures of small nanoclusters from images taken with a scanning transmission electron microscope. The implementation of a search method proves efficient at identifying high-symmetry test clusters, and shows promise for further application to the identification of cluster structure from experimental images. Chapter 4 contains a first-principles study of Au$$_{16}$$ deposited on a graphite substrate. We introduce surface defects to see their influence on the nanocluster structure, as well as testing for potential catalytic applications. Finally, Chapter 5 looks at the optical response of monometallic and bimetallic nanoparticles. Surface plasmon resonance spectra are calculated for a variety of geometries, compositions and chemical ordering. The greatest influence on the extinction spectra is attributed to the particle shape and its environment.

Type of Work: Ph.D. thesis. Johnston, Roy (Professor) Colleges (2008 onwards) > College of Engineering & Physical Sciences School of Chemistry A version of this work is published by Springer Verlag: Computational Characterisation of Gold Nanocluster Structures 2013 ISBN 978-3-319-01492-0 http://www.springer.com/chemistry/theoretical+and+computational+chemistry/book/978-3-319-01492-0 QA75 Electronic computers. Computer scienceQD ChemistryT Technology (General)TN Mining engineering. MetallurgyTP Chemical technology University of Birmingham 3320
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