What question did this study set out to answer?

This research aims to compare the interaction of uridine and Hachimoji RNA bases with single-walled carbon nanotubes using density functional theory.

April 24, 2026Open Access

Comparative investigation of uridine and Hachimoji RNA base interaction with single-walled carbon nanotube

MAMashari AlangariUniversity of Ha'il

Key Points

This research aims to compare the interaction of uridine and Hachimoji RNA bases with single-walled carbon nanotubes using density functional theory.
Optimized geometries of the complexes using density functional theory with the PBEh-3c method.
Calculated HOMO-LUMO gaps for each complex and interaction energies using the supermolecule approach.
Performed Mulliken population analysis to assess charge redistribution.
HOMO-LUMO gaps showed that rU is ~7.5 eV and rS is ~7.7 eV.
Interaction energies were -0.43364 eV for SWCNT+rU and -0.55405 eV for SWCNT+rS.
Minor net charge transfer was observed in the Mulliken population analysis.

Abstract

All geometries of the isolated molecules and the SWCNT+rU and SWCNT+rS complexes were fully optimized using density functional theory (DFT) with the PBEh-3c composite method in ORCA. The adsorption complexes were analyzed on an 8 Å hydrogen-terminated (5,5) SWCNT fragment, with the bases initially placed approximately parallel to the nanotube sidewall at ~ 3.1 Å. HOMO-LUMO gaps were calculated for each system: rU (~ 7.5 eV), rS (~ 7.7 eV), SWCNT (~ 3.21 eV), SWCNT + rU (~ 3.19 eV), and SWCNT + rS (~ 3.20 eV). Interaction energies of the optimized complexes were computed using the supermolecule approach, yielding - 0.43364 eV for SWCNT+rU and - 0.55405 eV for SWCNT + rS. Mulliken population analysis was performed to quantify fragment charge redistribution, showing only minor net charge transfer.

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