10.1021/acs.jpcc.7b12603.s001 S. Marutheeswaran S. Marutheeswaran Eluvathingal D. Jemmis Eluvathingal D. Jemmis Adamantane-Derived Carbon Nanothreads: High Structural Stability and Mechanical Strength American Chemical Society 2018 stability strain zigzag-catafused ANT nanothread Adamantane-Derived Carbon Nanothreads BNT nonbonded hydrogen interactions High Structural Stability 2018-03-15 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Adamantane-Derived_Carbon_Nanothreads_High_Structural_Stability_and_Mechanical_Strength/6058052 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.