A team of scientists from Radboud University has achieved a groundbreaking feat by developing synthetic molecules that closely resemble real organic molecules. Led by Alex Khajetoorians and Daniel Wegner, the collaborative effort has resulted in the ability to simulate the behavior of genuine molecules using artificial counterparts. This breakthrough enables researchers to manipulate molecule properties in unprecedented ways, shedding new light on how molecules undergo changes. The team’s remarkable findings have been published in the journal Science.

Emil Sierda, the lead experimenter at Radboud University, shared the origin of their groundbreaking idea, stating, “A few years ago, we had this audacious idea of constructing a quantum simulator. Our goal was to create synthetic molecules that closely resemble real ones. To achieve this, we developed a system capable of trapping electrons. Electrons envelop a molecule like a cloud, and we utilized these trapped electrons to construct artificial molecules.” The results they obtained were astonishing, with Sierda remarking, “The similarity between our artificial creations and genuine molecules was striking.”

Alex Khajetoorians, the head of the Scanning Probe Microscopy (SPM) department at the Institute for Molecules and Materials of Radboud University, highlighted the challenges of comprehending the behavior of specific molecules, particularly how they respond to changes or twists. Understanding these reactions forms the foundation of chemistry and plays a vital role in chemical processes such as the formation of water from hydrogen and oxygen. Khajetoorians explained, “Our aim was to simulate molecules to gain an ultimate toolkit for bending and tuning them in ways that are nearly impossible with real molecules. In doing so, we can gain insights into real molecules without the need to synthesize them or contend with the inherent challenges they present, such as their constantly shifting shapes.”

Using their simulator, the researchers successfully created an artificial version of benzene, one of the fundamental organic molecules in chemistry. Benzene serves as a building block for various chemicals, including styrene, used in the production of polystyrene. Khajetoorians noted, “By simulating benzene, we replicated a classic organic molecule while constructing a molecule composed of non-organic elements.” Moreover, the synthetic molecules are ten times larger than their natural counterparts, facilitating easier manipulation and experimentation. The potential applications of this groundbreaking technique are vast, as highlighted by Daniel Wegner, an assistant professor within the SPM department. Wegner expressed, “We have only begun to fathom the possibilities. We have so many ideas that it becomes challenging to determine where to begin.” By utilizing the simulator, scientists can gain a profound understanding of molecules and their reactions, significantly benefiting various scientific disciplines.

Wegner added, “Developing novel materials for future computer hardware is a formidable task. However, by creating simulated versions, we can explore unique properties and functionalities of specific molecules, ultimately evaluating whether it is worthwhile to produce the actual material.” Looking ahead, the potential for scientific advancements is immense. Possibilities include understanding chemical reactions step by step akin to a slow-motion video and developing artificial single-molecule electronic devices, such as miniaturized transistors on computer chips. Quantum simulators are even envisioned to serve as quantum computers. Sierda acknowledged, “Though that is a distant goal, for now, we can commence by gaining unprecedented insights into molecules, revolutionizing our understanding of their behavior.”

By Impact Lab