Thermal stability of idealized folded carbyne loops

Abstract

Self-unfolding items provide a practical convenience, wherein ring-like frames are contorted into a state of equilibrium and subsequently pop up’ or deploy when perturbed from a folded structure. Can the same process be exploited at the molecular scale? At the limiting scale is a closed chain of single atoms, used here to investigate the limits of stability of such folded ring structures via full atomistic molecular dynamics. Carbyne is a one-dimensional carbon allotrope composed of sp-hybridized carbon atoms. Here, we explore the stability of idealized carbyne loops as a function of chain length, curvature, and temperature, and delineate an effective phase diagram between folded and unfolded states. We find that while overall curvature is reduced, in addition to torsional and self-adhesive energy barriers, a local increase in curvature results in the largest impedance to unfolding.

Erratum: The minimal nanowire: Mechanical properties of carbyne

“…The recent reported results [1] as well as continued work with carbyne systems [6] motivated a confirmation of our results, as well as the validity of ReaxFF for use for carbyne. We report here a numerical error discovered in our original work -not in the ReaxFF potential, but rather a bug in the averaging algorithm implemented in the MD software package LAMMPS [7].…”

Tunable Mechanical and Thermal Properties of One-Dimensional Carbyne Chain: Phase Transition and Microscopic Dynamics

“…ReaxFF CHO can accurately provide the chemical reaction process of dehydrogenation, for example, from H 3 C–CH 2 –CH 2 –CH 3 to HCC–CCH . It has also been demonstrated that the ReaxFF potential provides a reasonable account of the chemical and mechanical behavior of many carbon-based materials, − including carbyne . The velocity Verlet algorithm is employed to integrate Newton’s equations of atom motion numerically with a time step of 0.1 fs.…”

Tensile strength of carbyne chains in varied chemical environments and structural lengths

“…Several chemical methods were proposed for synthesizing stable finite-length carbon chains [4][5][6][7]. The intense interest in studying the structure and mechanics of carbyne [8][9][10][11][12][13], besides experimental efforts for fabricating carbyne chains with different lengths is because of its novel electron transport mechanism, possible applications as graphene interconnectors [14], its prospect of being used as a component in atomistic scale circuits [9,10], and also other possible technological breakthroughs.…”