One, the Peierls distortion, "wants to open the gap that makes it a semiconductor." The other, called zero-point vibration (ZPV), "wants to maintain uniformity and the metal state."
Yakobson explained that ZPV is a manifestation of quantum uncertainty, which says atoms are always in motion. "It's more a blur than a vibration," he said. "We can say carbyne represents the uncertainty principle in action, because when it's relaxed, the bonds are constantly confused between 2-2 and 1-3, to the point where they average out and the chain remains metallic."
But stretching the chain shifts the balance toward alternating long and short (1-3) bonds. That progressively opens a band gap beginning at about 3 percent tension, according to the computations. The Rice team created a phase diagram to illustrate the relationship of the band gap to strain and temperature.
How carbyne is attached to electrodes also matters, Artyukhov said. "Different bond connectivity patterns can affect the metallic/dielectric state balance and shift the transition point, potentially to where it may not be accessible anymore," he said. "So one has to be extremely careful about making the contacts."
"Carbyne's structure is a conundrum," he said. "Until this paper, everybody was convinced it was single-triple, with a long bond then a short bond, caused by Peierls instability." He said the realization that quantum vibrations may quench Peierls, together with the team's earlier finding that tension can increase the band gap and make carbyne more insulating, prompted the new study.
"Other researchers considered the role of ZPV in Peierls-active systems, even carbyne itself, before we did," Artyukhov said. "However, in all previous studies only two possible answers were being considered: either 'carbyne is semiconducting' or 'carbyne is metallic,' and the conclusion, whichever one, was viewed as sort of a timeless
|Contact: David Ruth|