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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