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.