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.