Effect of chirality and curvature of single-walled carbon nanotubes on the adsorption of uracil

M. Rajarajeswari, K. Iyakutti, Y. Kawazoe

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Adsorption of uracil on single-walled carbon nanotubes (SWCNTs) (5,2) and (5,5) in the presence of water molecules has been investigated using first-principles technique. Uracil is adsorbed on the nanotube noncovalently through π-π stacking interaction. The binding strength of uracil varies with the chirality of the carbon nanotubes. Addition of water molecules inside and outside the nanotube altered the interaction of the uracil with the nanotube and modifies the binding strength. Orientation of the water molecule and the charge transfer through the C-H bonds are the important factors in the interaction of the water molecule with the carbon nanotube.

Original languageEnglish
Pages (from-to)1431-1436
Number of pages6
JournalPhysica Status Solidi (B) Basic Research
Volume248
Issue number6
DOIs
Publication statusPublished - 2011 Jun 1

Keywords

  • Carbon nanotubes
  • Chiral symmetries
  • Density functional theory
  • Nucleic acids

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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