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Thesis

Theoretical study of the binding of metal thiocyanate complexes to gold surfaces

Abstract:

This thesis presents a density functional theory investigation into the nature of NCS based linear and octahedral complexes in the gas-phase, as well as the surface effect of those on an Au(111) substrate. In chapter 3, we start to explore very simple linear complexes of a proton and transition metal centers (M = Cu+, Ag+, Au+). In addition, a trans ligand (L = NH3, CN–) is attached in a linear geometry in terms of the stability of N- and S- coordinated isomers and the shift of resonance stru...

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Kantaro Tazoe More by this author

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Role:
Supervisor
Type of award:
MSc by Research
Level of award:
Masters
Awarding institution:
University of Oxford

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