Inducing different functional properties to the external and internal surfaces of single-walled carbon nanotubes

M. Rajarajeswari, K. Lyakutti, M. W.C. Dharma-Wardana, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

We report the results of our first principles study about inducing different functional properties to the external and internal surfaces of (5, 0) and (10, 0) single-walled carbon nanotubes. Nucleic acid base-uracil is adsorbed on the outer surface of the single-walled carbon nanotubes and the water molecules are getting inside the tube. Our result shows that uracil is physisorbed on carbon nanotube and interacts via π electrons. The introduction of water molecules inside the nanotube modifies the nature and strength of interaction on the outer surface and the uracil is desorbed from the carbon nanotube. This process demonstrates the possibility of controlling the molecule on the outer surface by adding the suitable molecules to the interior of the tube and the usability of carbon nanotube for carrying and delivering drug and gene.

Original languageEnglish
Pages (from-to)1468-1473
Number of pages6
JournalJournal of Computational and Theoretical Nanoscience
Volume6
Issue number7
DOIs
Publication statusPublished - 2009 Jul

Keywords

  • Carbon nanotubes
  • Curvature effect
  • Density functional theory
  • Drug delivery
  • Nucleic acid base

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

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