Adsorption of Simple Benzene Derivatives on Carbon Nanotubes

Abstract

The adsorption of simple benzene derivatives composed of a benzene ring with NO2, CH3, or NH2 functional groups on a semiconducting single-wall carbon nanotube is studied using the density-functional theory within the local-density approximation. The effects of molecular relaxation in the adsorption process are obtained, as well as the adsorption energies and equilibrium distances for several molecular locations and orientations on the surface. We find that all of these benzene derivatives are physisorbed mainly through the interaction of the orbitals of the benzene ring and those of the carbon nanotube. These aromatics do not change significantly the carbon nanotube s electronic structure, and therefore only small changes in the nanotube s properties are expected. This suggests that these benzene derivatives are suitable for noncovalent nanotube functionalization and molecule immobilization on nanotube surfaces.

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Document Details

Document Type
Technical Report
Publication Date
Apr 17, 2007
Accession Number
ADA593674

Entities

People

  • L. M. Woods
  • Thomas L. Reinecke
  • Ştefan C. Bǎdescu

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Adsorption
  • Band Gaps
  • Carbon Nanotubes
  • Charge Density
  • Charge Transfer
  • Chemistry
  • Computational Chemistry Methods
  • Crystal Lattices
  • Density Functional Theory
  • Energy Bands
  • Fermi Levels
  • First Principles Calculations
  • Fullerenes
  • Graphene
  • Materials
  • Materials Science
  • Molecules

Fields of Study

  • Chemistry

Readers

  • Nanocomposite Materials Science
  • Organic Chemistry
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Space