Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubes

Muthusivarajan Rajarajeswari, Kombiah Iyakutti, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


Bio-nano hybrids introduce magnificent applications of nanomaterials to various fields. The choice of carbon nanotube as well as sequence selection of the nucleic acid bases play a crucial role in shaping DNA-carbon nanotube hybrids. To come up with a clear vision for the choice of carbon nanotube and nucleic acid bases to create bio-nano hybrids, we studied the adsorption mechanism of the nucleic acid bases guanine and thymine on four different types of nanotubes based on density functional theory. Nucleic acid bases exhibit differential binding strengths according to their structural geometry, inter-molecular distances, the carbon nanotube diameter, and charge transfer. The π-π interaction mechanism between the adsorbent and adsorbate is discussed in terms of charge density profile and electronic band structure analysis.

Original languageEnglish
Pages (from-to)2773-2780
Number of pages8
JournalJournal of Molecular Modeling
Issue number11
Publication statusPublished - 2011 Nov


  • π-π stacking interaction
  • Carbon nanotube
  • Density functional theory
  • Nucleic acid base


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