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We report an extensive study of the properties of carbyne usingfirst-principles calculations. We investigate carbyne's mechanical response totension, bending, and torsion deformations. Under tension, carbyne is abouttwice as stiff as the stiffest known materials and has an unrivaled specificstrength of up to 7.5*10^7 Nm/kg, requiring a force of ~10 nN to break a singleatomic chain. Carbyne has a fairly large room-temperature persistence length ofabout 14 nm. Surprisingly, the torsional stiffness of carbyne can be zero butcan be 'switched on' by appropriate functional groups at the ends. Further,under appropriate termination, carbyne can be switched into amagnetic-semiconductor state by mechanical twisting. We reconstruct theequivalent continuum-elasticity representation, providing the full set ofelastic moduli for carbyne, showing its extreme mechanical performance (e.g. anominal Young's modulus of 32.7 TPa with an effective mechanical thickness of0.772 A). We also find an interesting coupling between strain and band gap ofcarbyne, which is strongly increased under tension, from 3.2 to 4.4 eV under a10% strain. Finally, we study the performance of carbyne as a nanoscaleelectrical cable, and estimate its chemical stability against self-aggregation,finding an activation barrier of 0.6 eV for the carbyne-carbyne cross-linkingreaction and an equilibrium cross-link density for two parallel carbyne chainsof 1 cross-link per 17 C atoms (2.2 nm).

Carbyne from first principles: Chain of C atoms, a nanorod or a nanorope?