The minimal nanowire: Mechanical properties of carbyne

¹ Center for Materials Science and Engineering, Massachusetts Institute of Technology - 77 Massachusetts Ave., Cambridge, MA, USA
² Laboratory for Atomistic and Molecular Mechanics, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology - 77 Massachusetts Ave., Room 1-235A&B, Cambridge, MA, USA

^a mbuehler@MIT.EDU

Received: 5 April 2011
Accepted: 16 May 2011

Abstract

Advances in molecular assembly are converging to an ultimate in atomistic precision —nanostructures built by single atoms. Recent experimental studies confirm that single chains of carbon atoms —carbyne— exist in stable polyyne structures and can be synthesized, representing the minimal possible nanowire. Here we report the mechanical properties of carbyne obtained by first-principles–based ReaxFF molecular simulation. A peak Young's modulus of 288 GPa is found with linear stiffnesses ranging from 64.6–5 N/m for lengths of 5–64 Å. We identify a size-dependent strength that ranges from 11 GPa (1.3 nN) for the shortest to a constant 8 GPa (0.9 nN) for longer carbyne chains. We demonstrate that carbyne chains exhibit extremely high vibrational frequencies close to 6 THz for the shortest chains, which are found to be highly length-dependent.