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Title: Density functional theory studies of metal-based interfaces
Author: Ontaneda Rojas, Jorge Eduardo
ISNI:       0000 0004 7960 2185
Awarding Body: University of Reading
Current Institution: University of Reading
Date of Award: 2018
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By employing state-of-the-art Density Functional Theory (DFT) simulations, and in tight collaboration with experimental research, the present doctoral thesis examines the properties of three types of metal-based functional interface. After two chapters containing a general introduction and a presentation of the theoretical methods, Chapter 3 discusses the geometry of adsorption of methyl acetoacetate (MAA) on Ni{111} and Ni{100} surfaces. A combination of X-ray photoemission spectroscopy (XPS), near-edge X-ray absorption fine structure (NEXAFS) and DFT simulations identified deprotonated enol species with bidentate coordination as the most stable adsorption complex of MAA on both Ni surfaces. In Chapter 4 the electronic structure of an unstrained metal-metal interface, Pd/Re(0001), is examined. The XPS spectrum of this interface is explained on the basis of the charge transfer occurring from the Re support to the s-p levels of Pd adlayers. A general analogy between the effects of charge transfer and strain is established for bimetallic interfaces. In Chapter 5, the electronic and vibrational properties of isolated and Ni{111}-supported hexagonal boron nitride (h-BN) monolayers are examined. It is shown that an isolated h-BN monolayer exhibits an intrinsic upshift in the Raman peak position with respect to its bulk value, which is caused by non-local (inter-plane) correlation effects. The intrinsic Raman signature in h-BN monolayers can be affected by thermal expansion (which partially "erases" it) and by a "direct" effect from the metal support (which increases the absolute Raman frequency of the supported h-BN monolayers). Our work demonstrates the excellent synergy between the theoretical and experimental investigation of metal-based interfaces.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available