Logsdail, Andrew James (2012). Computational characterisation of gold nanocluster structures. University of Birmingham. Ph.D.
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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: | Thesis (Doctorates > Ph.D.) | ||||||
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Award Type: | Doctorates > Ph.D. | ||||||
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College/Faculty: | Colleges (2008 onwards) > College of Engineering & Physical Sciences | ||||||
School or Department: | School of Chemistry | ||||||
Funders: | Engineering and Physical Sciences Research Council, Other | ||||||
Other Funders: | The University of Birmingham | ||||||
Subjects: | Q Science > QA Mathematics > QA75 Electronic computers. Computer science Q Science > QD Chemistry T Technology > T Technology (General) T Technology > TN Mining engineering. Metallurgy T Technology > TP Chemical technology |
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URI: | http://etheses.bham.ac.uk/id/eprint/3320 |
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