How Polish Academy of Sciences Krypton Monoxide and Tetroxide Crystals are Quantum Computer Memory

“Under high pressure, krypton, one of the most inert elements is predicted to become sufficiently reactive to form a new class of krypton compounds; krypton oxides. Using modern ab-initio evolutionary algorithms in combination with Density Functional Theory, we predict the existence of several thermodynamically stable Kr/O species at elevated pressures.”

Scientists from the Polish Academy of Sciences Dr. Patrick Zaleski-Ejgierd and Ph.D. student Pawel M. Lata commenting on their research paper that suggests that Krypton forms oxides

Chemistry buffs, the Periodic table has been re-written once more.

Krypton, the Noble Gas is nobel no more as two scientists from the Physical Chemistry of the Polish Academy of Sciences (IPC PAS) have presented evidence of oxides of Krypton as noted in the article “Superman can start worrying—we've almost got the formula for kryptonite”, published March 3, 2016, Physorg. 

For a bit of perspective, Krypton in a Group VIII, Period 4 element in the Periodic Table with an atomic number of 36 (meaning 36 protons) and an atomic mass of 83.798, which is the weight of all its protons and neutrons. It has the electron configuration [Ar] 3d104s24p6, boils at -153.2 °C and melts at -157.4 °C.

 

Also, it was discovered on May 30, 1898 by Scottish chemist Sir William Ramsay and English chemist Morris M. Travers, while studying liquefied air. So no, this has nothing to do with superman; it just got that name due its rarity, constituting only 0.0001% of the atmospheric gases.

These scientists from the Polish Academy of Sciences,  Dr. Patrick Zaleski-Ejgierd  and Ph.D. student Pawel M. Lata, had cited work in their report in the journal Scientific Reports that suggested that single linear molecules of Krypton and Hydrogen and Krypton and Carbon could be forned under high pressure and low temperatures.  This pumps energy into the stable octet of outer shell electrons and forces the krypton to form bonds, but only simple molecules.

So how did the Scientists at the Polish Academy of Sciences achieve this feat?

Polish Academy of Sciences simulate Krypton Monoxide crystals - How Kyrptonite can be found on exoplanets

The scientists have basically discovered two possible compounds of Krypton:

1.      Krypton Tetroxide KrO4

2.      Krypton Monoxide KrO

The unit cell of krypton monoxide is cuboid with a diamond base, with krypton atoms at the corners, all bonded covalently as at such high pressures and low temperatures, covalent bonds are more likely. In the middle of the two opposite side walls, there is an atom of krypton as shown below.

 

In this theoretical unit cell, each atom of oxygen is chemically bound to the two nearest adjacent atoms of krypton. Long polymer structures are possible and calculations indicate semiconductor properties for these crystals, which might be dark or coloured crystals with little light passing through, though not necessarily glowing green.

Krypton Tetroxide is a much simpler covalent compound, having a structured similar to diamond due to it tetrahedral structure. So again, no connection to Superman, but one can dream! 

The scientists at the Polish Academy of Sciences achieved this by simulating possible crystalline compounds of krypton using algorithms based on the Density Functional Theory or DFT for short as described in “Polish chemists tried to make Kryptonite and failed but then made a huge discovery”, published March 4, 2016 by Rick Stella, Digitaltrends.

DFT is a computational quantum mechanical modelling method used in physics, chemistry and materials science to model electronic configurations of multiple electron atoms, molecules and condenses phases.

As an example of the usefulness of DFT, researchers from Ohio State University led by Dr. Wolfgang Windl had used it to predict that magnetism affects heat and even sound as explained in my blog article entitled “How Ohio State University used DFT to connect Heat, Sound, Radiation and Magnetism”.

 

By comparison, Table Salt, as shown in my model here, has a unit cell that has the shape of a cube, with alternating Sodium and Chloride atoms that are bonded ionically.

 

The simulations suggest massive pressures in the order of 300 to 500 million atmospheres, to quote Ph.D. student Pawel M. Lata: “Our computer simulations suggest that crystals of krypton monoxide will be formed at a pressure in the range of 300 to 500 million atmospheres. This is a high pressure, but it can be achieved even in today's laboratories, by skillfully squeezing samples in diamond anvils”.

Still, those conditions would be very extreme, possibly occurring on exoplanets in the frigid cold of space as suggested by Polish Academy of Sciences researcher Dr. Zaleski-Ejgierd, quote: “Reactions occurring at extremely high pressure are almost unknown, very, very exotic chemistry. We call it 'Chemistry on the Edge.' Often, the pressures needed to perform syntheses are so gigantic that at present, there is no point in trying to produce them in laboratories. In those cases, even methods of theoretic description fail! But what is most interesting here is the non-intuitiveness. From the very first to the last step of synthesis you never know what's going to happen”.

Still, work is still left to be done; another team of scientists can follow on their work and actually synthesize these crystals, as their semiconductors properties would be of interest in the development of Quantum computers.

The noble gas Krypton is noble no more, but at least we can expect to find them once we develope interstellar travel, visit exoplanets and have the tech to extract them from their crygonenic sleep!