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.
| Identifer | oai:union.ndltd.org:UPSALLA1/oai:DiVA.org:uu-359394 |
| Date | January 2018 |
| Creators | Svensson, Pamela H.W. |
| Publisher | Uppsala universitet, Materialteori |
| Source Sets | DiVA Archive at Upsalla University |
| Language | English |
| Detected Language | English |
| Type | Student thesis, info:eu-repo/semantics/bachelorThesis, text |
| Format | application/pdf |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | FYSAST ; FYSPROJ1111 |
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