Rice University researchers have determined from first-principle calculations that carbyne—a material made from a chain of carbon atoms—would be the strongest material yet discovered. The carbon-atom chains would be difficult to make but would be twice as strong as two-dimensional graphene sheets, according to the researchers.
Calculations performed on the DaVinCI supercomputer, administered by Rice’s Ken Kennedy Institute for Information, predicted carbyne will be the strongest of a new class of microscopic materials if and when anyone can make it in bulk.
Carbyne is a chain of carbon atoms held together by either double or alternating single and triple atomic bonds. That makes it a true one-dimensional material, unlike atom-thin sheets of graphene that have a top and a bottom or hollow nanotubes that have an inside and outside.
“You could look at it as an ultimately thin graphene ribbon, reduced to just one atom, or an ultimately thin nanotube,” is how it is described in a paper by Rice University theoretical physicist Boris Yakobson and his group.
The material could be useful for nanomechanical systems, in spintronic devices, as sensors, as strong and light materials for mechanical applications or for energy storage.
The portrait drawn from calculations is a remarkable set of qualities for a simple string of carbon atoms, according to the researchers:
- Carbyne’s tensile strength surpasses is double that of graphene and carbon nanotubes its and tensile stiffness is nearly three times that of diamond.
- With a 90-degree end-to-end rotation, it becomes a magnetic semiconductor.
- Carbyne chains can take on side molecules that may make the chains suitable for energy storage.
- The material is stable at room temperature, largely resisting crosslinks with nearby chains.
Based on the calculations, carbyne might be the highest energy state for stable carbon. “People usually look for what is called the ‘ground state,’ the lowest possible energy configuration for atoms,” Yakobson said. “For carbon, that would be graphite, followed by diamond, then nanotubes, then fullerenes. But nobody asks about the highest energy configuration. We think this may be it, a stable structure at the highest energy possible.”
Theories about carbyne first appeared in the 19th century, and an approximation of the material was first synthesized in the former Soviet Union in 1960. Carbyne has since been seen in compressed graphite, has been detected in interstellar dust and has been created in small quantities by experimentalists.
The Rice paper appears in the American Chemical Society journal ACS Nano.
The Air Force Office of Scientific Research and the Welch Foundation supported the research.
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