I have been working on a study of the sorption properties of a radio-isotope on a biotite surface. One of the methods of supporting the hypothesis of whether a reaction would happen or not is looking at the density of states of both the reactants and the product of the reaction. However, I am at a bit of a loss as to what to look for. I have so far thought about evaluating the horizontal translation of peaks, the more there are the more likely they happened, but I do believe there is more to it. Though, literature in this topic is a little sparse.
Sadly, I do not have the time or resources to simulate the PDOS, so for now I can only work with the TDOS. Any tips?
When looking at the Total Density of States function of two reactants and a product, bonding can be inferred from the Overlap Population-based Density Of States (OPDOS) between two molecular orbitals 2. The OPDOS between two molecular orbitals has large positive values at energies where the interaction is bonding and negative values where the interaction is anti-bonding 2.
Therefore, if there are significant positive values in the OPDOS between two molecular orbitals at specific energies, it can be inferred that bonding has occurred between those orbitals.
see:
Dos: Density of States — ADF 2023.1 documentation (scm.com)
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Inorganic Materials
- Metals
- Alloys