Molecular adsorption study of nicotine and caffeine on the single-walled carbon nanotube from first principles

TL;DR

This study uses first-principles calculations to analyze how nicotine and caffeine molecules interact with single-walled carbon nanotubes, revealing differences in binding strength and electronic conductance effects relevant for sensing applications.

Contribution

It provides a detailed first-principles analysis of nicotine and caffeine adsorption on CNTs, highlighting their distinct electronic and conductance modifications for sensing purposes.

Findings

Caffeine exhibits stronger adsorption than nicotine on CNTs.

Caffeine causes more significant changes in electronic structure and conductance.

Adsorption influences the electronic properties of CNTs, useful for sensor development.

Abstract

Using first-principles calculations, we investigate the electronic structures and binding properties of nicotine and caffeine adsorbed on single-walled carbon nanotubes to determine whether CNTs are appropriate for filtering or sensing nicotine and caffeine molecules. We find that caffeine adsorbs more strongly than nicotine. The different binding characteristics are discussed by analyzing the modification of the electronic structure of the molecule-adsorbed CNTs. We also calculate the quantum conductance of the CNTs in the presence of nicotine or caffeine adsorbates and demonstrate that the influence of caffeine is stronger than nicotine on the conductance of the host CNT.