Quantum crystals offer a blueprint for the future of computing and chemistry

(Press-News.org) (Auburn, AL) Imagine industrial processes that make materials or chemical compounds faster, cheaper, and with fewer steps than ever before. Imagine processing information  in your laptop in seconds instead of minutes or a supercomputer that learns and adapts as efficiently as the human brain. These possibilities all hinge on the same thing: how electrons interact in matter. A team of Auburn University scientists has now designed a new class of materials that gives scientists unprecedented control over these tiny particles. Their study, published in ACS Materials Letters, introduces the tunable coupling between isolated-metal molecular complexes, known as solvated electron precursors, where electrons aren’t locked to atoms but instead float freely in open spaces.

From their key role in energy transfer, bonding, and conductivity, electrons are the lifeblood of chemical synthesis and modern technology. In chemical processes, electrons drive redox reactions, enable bond formation, and are critical in catalysis. In technological applications, manipulating the flow and interactions between electrons determines the operation of electronic devices, AI algorithms, photovoltaic applications, and even quantum computing. In most materials, electrons are bound tightly to atoms, which limits how they can be used. But in electrides, electrons roam freely, creating entirely new possibilities.

“By learning how to control these free electrons, we can design materials that do things nature never intended,” says Dr. Evangelos Miliordos, Associate Professor of Chemistry at Auburn and senior author of the study based on state-of-the-art computational descriptions.

In their work, the Auburn team proposed novel materials structures termed Surface Immobilized Electrides by anchoring special molecules — solvated electron precursors — onto stable surfaces such as diamond and silicon carbide. This design makes the electronic properties of the electrides robust and tunable. Depending on how the molecules are arranged, the electrons can form isolated “islands” that act like quantum bits for advanced computing or extended metallic “seas” that drive complex chemical reactions.

This flexibility is what makes the discovery so powerful. One configuration could help build quantum computers, machines that promise to solve problems impossible for today’s best supercomputers. Another could serve as the foundation for next-generation catalysts, materials that speed up chemical reactions in ways that might change how we make fuels, medicines, or industrial products.

“As our society pushes the limits of current technology, the demand for new kinds of materials is exploding,” says Dr. Marcelo Kuroda, Associate Professor of Physics at Auburn. “Our work shows a new path to materials that offer both opportunities for fundamental investigations on interactions in matter as well as practical applications.”

Earlier versions of electrides were unstable and difficult to scale. By depositing them directly on solid surfaces, the Auburn team has overcome these barriers, proposing a family of materials structures that could move from theoretical models to real-world devices. “This is fundamental science, but it has very real implications,” says Dr. Konstantin Klyukin, Assistant Professor of Materials Engineering at Auburn. “We’re talking about technologies that could change the way we compute and the way we manufacture.”

The theoretical study was led by faculty across chemistry, physics, and materials engineering at Auburn University. “This is just the beginning,” Miliordos adds. “By learning how to tame free electrons, we can imagine a future with faster computers, smarter machines, and new technologies we haven’t even dreamed of yet.”

The study, “Electrides with Tunable Electron Delocalization for Applications in Quantum Computing and Catalysis,” was also coauthored by graduate students Andrei Evdokimov and Valentina Nesterova. It was supported by the U.S. National Science Foundation and Auburn University computing resources.

 

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About the Center for Multiscale Modeling of Materials and Molecules (CM⁴)
The authors are part of the CM⁴, a center within Auburn University’s College of Sciences and Mathematics (COSAM). CM⁴ brings together faculty and students campus-wide to tackle big challenges in materials, molecules, and computation. Its mission is to foster collaboration, develop modern computational tools, and train the next generation of scientists in cutting-edge techniques for theory, modeling, and materials design.
 

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