Quantum-mechanical treatment of $^{1}$H$^{+}$ / $^{2}$H$^{+}$ / $^{3}$H$^{+}$ ion dynamics in carbon nanotubes

TL;DR

This study uses quantum mechanical simulations to analyze how different hydrogen isotopes move through carbon nanotubes, providing insights into their dynamical behavior and potential energy interactions.

Contribution

It introduces a Fortran-based simulation approach to study hydrogen ion dynamics in CNTs, including convergence testing and potential energy analysis.

Findings

Different isotopes exhibit distinct dynamical behaviors.

The potential energy curve for H$^{+}$ + CNT was characterized.

Simulation convergence was successfully achieved.

Abstract

An investigation of quantum dynamical properties was conducted for $^{1}$H$^{+}$ / $^{2}$H$^{+}$ / $^{3}$H$^{+}$ ions as they traverse through a Carbon nanotube (CNT). The investigation is focused on a Fortran based program simulating a hydrogen ion passing through a CNT. Our work included testing convergence of the simulations, understanding dynamical behavior of hydrogen isotopes, and investigating the applied H$^{+}$ + CNT potential energy curve.