Boron Buckyballs: B80 cages in the lab

For many properties, boron has an intermediate behavior between carbon and silicon. For a few properties, boron resembles more phosphorus than silicon or carbon (mainly because of a closer ionic size, which makes borates somewhat intermediate between phosphates and silicates).

But both carbon and silicon are extremely cheap and abundant, many orders of magnitude more abundant than boron. Even phosphorus is several orders of magnitude more abundant than boron.

So in many cases there are carbon and/or silicon compounds (or sometimes phosphorus compounds) with properties not very different from some boron compounds. For instance in some applications where boron nitride or boron carbide would be desirable one of diamond, graphite, silicon nitride or silicon carbide may also be acceptable.

Therefore the boron compounds are typically used only when their specific benefits are so great that they overcome any cost difference over possible carbon-based or silicon-based or phosphorus-based substitutes.

In living beings (e.g. in plants), the role of boron is similar to that of phosphorus, both are used in their oxidized form, i.e. as phosphates or borates, which both have an affinity for binding to carbohydrates (like phosphate in nucleic acids) or sometimes to other alcohols (like in cellular membranes).

Some have noticed. My top example. "solidstate protein synthesis". Interest should asymptotically approach that in orgo since boron makes any cooking more fun,just like butter (garam bleng for the vegans, sorry)

https://www.sigmaaldrich.com/SG/en/technical-documents/techn...

Remarkably pleasant to work with, unlike the class of compounds which include

https://en.wikipedia.org/wiki/Zip_fuel

And

Merlin's TEA-TEB

Easter egg:

At least one town https://en.wikipedia.org/wiki/Boron,_California

(Carbon has too many)

> helium not useful for much

Maybe not for a chemist, but as a physicist it’s certainly useful. Liquid He cooling, Bose-Einstein condensation, superfluidity, p-wave triplet pairing in He-3, etc. while being basically chemically inert!

Yes but it contradicts the article

That, also, would be incorrect. The original major theory paper did the opposite: Nevill Gonzalez Szwacki, Arta Sadrzadeh, and Boris Yakobson predicted a stable B₈₀ fullerene cage in 2007, calling it an unusually stable boron cage and saying it was likely to self-assemble under proper conditions. What later theory challenged was not whether a B₈₀ cage could exist at all, but whether the soccer-ball B₈₀ buckyball was the lowest-energy structure. Then, of course, accuracy was sacrificed in the name of clicks.

>[theorists disagree] that the discrepancy is as significant as it appears.

It was predicted by decade old "theory" (with a single equation,and it seems that the original paper has no equations at all)

so OAI/DeepMind can quietly check if it's in the training or if they can extrapolate, yes

https://arxiv.org/abs/0803.2752

https://cen.acs.org/articles/85/i18/Boron-buckyball-predicte...

What do you mean by "turning into almolecular atoms"?

DFT is an approximation. It's good for some molecules and it's bad for others. There are many methods under the DFT umbrella, so it's more complicated. Some method are good for some molecules, other methods are good for others. Some molecules are easy and can be approximated by many methods, some molecules are hard and no method is good for them.

It's not my area, but I'm sure B80 is one of the tricky ones. In general anything with Boron is hard. This in particular probably have some electrons that are not inside a "bond" between two atoms, but are distributed in the whole molecule. Something like benzene, that has a few electrons in a circular ring of 6 atoms, but in this case it's 3D and with 80 atoms. You need some special cases for the ring in benzene and similar molecules.

The main problem is that solving the molecules exactly needs exponential time in a classical computer. If H is the number of Hydrogen and X is the number of very light atoms, it's like (expt(2*(H+5X)))^3. Heavy atoms enter with a bigger multiplier. And that bound already has a lot approximations and simplifications. So for not trivial molecules and for big molecules that are important in biology with X~=100 or 1000 you must do some approximations.

DFT is one of them. Most of the time it works, specially if you choose the correct method inside the DFT label. I'm not surprised that there are exceptions. If confirmed, probably someone will create a new tweak inside of one of the method to fix the discrepancy.

It's quite "uniform" (symmetrical). It's essentially the same structure as the 60-atom ball, but with an additional atom at the centre of each hexagon.

I guess it would be similar to the sensation of playing with a sheet of graphene.

Given the energy scales involved, it's more likely that the issue lies with the approximations DFT makes to quantum mechanics, rather than the approximations quantum mechanics makes to quantum field theory.

Not all.

It is only exciting for these theorists who predicted it. They can now hardly wait for a proper synthesis?

https://cen.acs.org/articles/85/i18/Boron-buckyball-predicte...

I'm waiting for it to show up in Derek Lowe's delightful blog, "Things I will not work with."