Spin-splitting Energy Near Zero? Use it as a Fundamental Component in a Quantum Computer

Finding novel materials for practical devices

Excerpts and salient points ~

+  For the past four years, Kulik and Jon Paul Janet, a graduate student in chemical engineering, have been focusing on transition metal complexes with “spin” – a quantum mechanical property of electrons. Usually, electrons occur in pairs, one with spin up and the other with spin down, so they cancel each other out and there’s no net spin. But in a transition metal, electrons can be unpaired, and the resulting net spin is the property that makes inorganic complexes of interest, says Kulik. “Tailoring how unpaired the electrons are gives us a unique knob for tailoring properties.”

Using machine learning, they explored various ways of representing a transition metal complex for analyzing spin-splitting energy. The results were best when the representation gave the most emphasis to the properties of the metal center and the metal-ligand connection and less emphasis to the properties of ligands farther out. Interestingly, their studies showed that representations that gave more equal emphasis overall worked best when the goal was to predict other properties, such as the ligand-metal bond length or the tendency to accept electrons.

+  A given complex has a preferred spin state. But add some energy – say, from light or heat – and it can flip to the other state. In the process, it can exhibit changes in macroscale properties such as size or color. When the energy needed to cause the flip – called the spin-splitting energy – is near zero, the complex is a good candidate for use as a sensor, or perhaps as a fundamental component in a quantum computer.

+  Chemists know of many metal-ligand combinations with spin-splitting energies near zero, making them potential “spin-crossover” (SCO) complexes for such practical applications. But the full set of possibilities is vast. The spin-splitting energy of a transition metal complex is determined by what ligands are combined with a given metal, and there are almost endless ligands from which to choose. The challenge is to find novel combinations with the desired property to become SCOs – without resorting to millions of trial-and-error tests in a lab.

Source:  MIRAGE news.  MIT,  Finding novel materials for practical devices…

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