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Density functional theory studies of metal-based interfaces

Ontaneda Rojas, J. E. (2018) Density functional theory studies of metal-based interfaces. PhD thesis, University of Reading

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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.

Item Type:Thesis (PhD)
Thesis Supervisor:Grau-Crespo, R. and Bennett, R.
Thesis/Report Department:School of Chemistry, Food and Pharmacy
Identification Number/DOI:
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:83233


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