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Visualizing #CoVFeFe

In principle, this week's blog entry should have been the end of my fun time with #CoVFeFe. But then @stuartcantrill came back with a reference to @Theresa_May:
and I realised that I had left out some vital information about the #CoVFeFe cluster: the electronic structure. Therefore, the answer to Stu's question can be short (No) or long:

The molecular orbitals of #CoVFeFe are ordered in the following way (only showing the range from -3 to -5 eV):

From this MO-levels plot, one can see the different contributions from the metals to the different MOs. I have also made figures of what the MOs look like (see below). By far the two most interesting ones are however the following two:

LUMOHOMO-5
The left one shows a canny resemblance to the haircut of @realdonaldtrump, while right one might be seen as Donald Duck (or maybe I am the only one who sees it like this?).

Long answer:
Returning now to the question posed by Stu, the gap between the HOMO and LUMO is only of the order of 0.46 eV, which is really quite small. Too small to describe #CoVFeFe as strong and stable. Stable? Perhaps, but this is difficult to tell if one takes into account the multitude of oxidation states that would be possible for this metal cluster. Strong? Certainly not with such a small gap.

And that's it, here ends the #CoVFeFe story. At least my contribution to it. Through Twitter I have already received many comments from people that want to extend the study. Go ahead, and let me know if you have found something, so I can add updates about this fascinating new molecule (the #MoleculeOfTheYear).


Molecular orbital plots
Highest Occupied MO (HOMO)
HOMO-1
HOMO-2
HOMO-3
HOMO-4

HOMO-5, aka Donald Duck
HOMO-6
HOMO-7
HOMO-8
LUMO, aka Trump haircut
LUMO+1
LUMO+2
The end.

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