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Computational characterisation of gold nanocluster structures

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

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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.
Supervisor(s):Johnston, Roy (Professor)
School/Faculty:Colleges (2008 onwards) > College of Engineering & Physical Sciences
Department:School of Chemistry
Additional Information:

A version of this work is published by Springer Verlag:
Computational Characterisation of Gold Nanocluster Structures
ISBN 978-3-319-01492-0

Subjects:QA75 Electronic computers. Computer science
QD Chemistry
T Technology (General)
TN Mining engineering. Metallurgy
TP Chemical technology
Institution:University of Birmingham
ID Code:3320
This unpublished thesis/dissertation is copyright of the author and/or third parties. The intellectual property rights of the author or third parties in respect of this work are as defined by The Copyright Designs and Patents Act 1988 or as modified by any successor legislation. Any use made of information contained in this thesis/dissertation must be in accordance with that legislation and must be properly acknowledged. Further distribution or reproduction in any format is prohibited without the permission of the copyright holder.
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