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Does water dope carbon nanotubes?

Robert A Bell1, Michael C Payne1, Arash A Mostofi2

  • 1Theory of Condensed Matter Group, Cavendish Laboratory, Cambridge, United Kingdom.

The Journal of Chemical Physics
|November 3, 2014
PubMed
Summary
This summary is machine-generated.

Water molecules interacting with carbon nanotubes (CNTs) cause charge redistribution over long distances, but do not significantly dope the CNTs. This finding is crucial for understanding CNT applications in various environments.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Carbon nanotubes (CNTs) are promising materials for electronics.
  • Understanding interactions between CNTs and molecules like water is vital for their application.
  • Previous studies suggested water might dope CNTs, affecting their electronic properties.

Purpose of the Study:

  • To calculate the long-range perturbation of CNT electronic charge density due to water molecule physisorption.
  • To quantify charge transfer between CNTs and water.
  • To clarify the effect of water on CNT doping.

Main Methods:

  • Fully first-principles calculations were employed.
  • Comparison with classical electrostatic models was performed.
  • Analysis of charge redistribution and charge transfer was conducted.

Main Results:

  • Physisorption of water induces charge redistribution in CNTs over length scales >30 Å.
  • The dominant effect is polarization due to the water molecule's dipole moment.
  • Charge transfer between CNT and water is negligible (<10⁻⁴ e per molecule).

Conclusions:

  • Water does not significantly dope carbon nanotubes.
  • The poor alignment of energy levels between water and CNTs supports this conclusion.
  • Previous claims of water n-doping CNTs may stem from misinterpreting charge partitioning in small supercells.