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

Muthusivarajan Rajarajeswari, Kombiah Iyakutti, Yoshiyuki Kawazoe

研究成果: Article査読

12 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2773-2780
ページ数8
ジャーナルJournal of Molecular Modeling
17
11
DOI
出版ステータスPublished - 2011 11月

ASJC Scopus subject areas

  • 触媒
  • コンピュータ サイエンスの応用
  • 物理化学および理論化学
  • 有機化学
  • 計算理論と計算数学
  • 無機化学

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