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Valence Band Properties of the Ruthenium Complex Catalyst Using Ab Initio Theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2018 (English)Student paper other, 10 credits / 15 HE creditsStudent thesis
Abstract [en]

Ruthenium complexes has been geometrically optimized with different combinations of basis sets. Using single point calculation, the Density of States and partial Density of States has been calculated. RuIII-OH2 experienced a shift towards higher binding energies. The Ru atom plays a vast role in the contribution to the HOMO level of each complex, dominating in RuII-OH2. The nitrogen atom gives a small contribution for each complex in the HOMO region except for RuII-OH2 where it only appears at higher binding energies. The energy difference between RuII-OH2 and RuIII-OH/RuIV-O is about 1.1 eV whereas it experimentally is shown to be around 1.5 eV for the same complexes.

Place, publisher, year, edition, pages
2018.
Series
FYSAST ; FYSPROJ1111
Keywords [en]
Valence, Band, Properties, of, the, Ruthenium, Complex, Catalyst, Using, Ab, Initio, Theory, DFT, DOS, pDOS
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:uu:diva-359394OAI: oai:DiVA.org:uu-359394DiVA, id: diva2:1244404
Educational program
Master Programme in Physics
Supervisors
Examiners
Available from: 2018-09-17 Created: 2018-08-31 Last updated: 2018-09-17Bibliographically approved

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Atom and Molecular Physics and Optics

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CiteExportLink to record
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Citation style
  • apa
  • ieee
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  • nn-NB
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Output format
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