Adamantane-Derived Carbon Nanothreads: High Structural Stability and Mechanical Strength

We study the stability and mechanical properties of adamantane-derived nanothreads (ANTs) and compare them with benzene-derived nanothreads (BNTs) using the density functional theory. The zigzag-catafused ANT has better thermodynamic stability, failure strain, and mechanical strength than BNTs. The presence of a six-member ring with chair conformation and the absence of nonbonded hydrogen interactions enhance the stability of zigzag-catafused ANT with desirable mechanical properties. The structural deformation of nanothreads under tensile strain is also studied to understand their stiffness and stability.