# Chirality-Driven Electronic, Mechanical, and Hydrogen Adsorption Properties of Dodecanophene Nanotubes

## TL;DR

This paper studies how the chirality of dodecanophene nanotubes affects their electronic, mechanical, and hydrogen adsorption properties.

## Contribution

The study reveals that chirality and curvature strongly influence the behavior of dodecanophene nanotubes, offering tunable properties for various applications.

## Key findings

- Dode-NTs (n,0) remain metallic under strain, while (0,n) with odd indices show tunable semiconducting behavior.
- Dode-NTs (n,0) are stiffer and stronger, while (0,n) are more ductile, showing mechanical anisotropy.
- Dode-NTs (n,0) have better hydrogen adsorption properties, near the catalytic optimum for HER, compared to (0,n).

## Abstract

We report a detailed theoretical investigation into the
electronic,
mechanical, and hydrogen adsorption behaviors of zigzag dodecanophene
nanotubes (Dode-NTs) with chiralities (n,0) and (0,n). Using density
functional theory (DFT) and classical reactive molecular dynamics
(MD) simulations, we demonstrate that chirality and curvature strongly
modulate the physical behavior of these nanotubes. The Dode-NTs (n,0)
maintain a robust metallic character even under uniaxial strain, whereas
Dode-NTs (0,n) with odd chiral indices exhibit a tunable semiconducting
behavior, with frontier orbitals spatially separated along transverse
and longitudinal directions. Mechanically, Dode-NTs (n,0) exhibit
higher stiffness and tensile strength, confirmed by both DFT and MD,
while Dode-NTs (0,n) show a more ductile response with distributed
strain accommodation. These features highlight a pronounced mechanical
anisotropy. The hydrogen adsorption studies reveal that the Dode-NTs
(n,0), particularly at a specific adsorption site and at larger diameters,
exhibit adsorption free energy values near the catalytic optimum for
the hydrogen evolution reaction (HER). In contrast, Dode-NTs (0,n)
present lower reactivity and weaker site selectivity. MD results confirm
a more efficient surface functionalization for the Dode-NTs (n,0)
configuration under elevated temperatures. These findings highlight
that Dode-NTs, especially those with (n,0) chirality, are highly tunable
nanostructures with potential applications in catalysis, hydrogen
storage, nanoelectronics, and nanomechanical systems.