Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals

Muthusivarajan Rajarajeswari, Kombiah Iyakutti, Yoshiyuki Kawazoe

研究成果: Article査読

16 被引用数 (Scopus)

抄録

We have systematically investigated the noncovalent and covalent adsorption of alanine and alanine radicals, respectively, onto a (5, 0) single-walled carbon nanotube using first-principles calculation. It was found that XH···π (X=N, O, C) interactions play a crucial role in the non-ovalent adsorption and that the functional group close to the carbon nanotube exhibits a significant influence on the binding strength. Noncovalent functionalization of the carbon nanotube with alanine enhances the conductivity of the metallic (5, 0) nanotube. In the covalent adsorption of each alanine radical onto a carbon nanotube, the binding energy depends on the adsorption site on CNT and the electronegative atom that binds with the CNT. The strongest complex is formed when the alanine radical interacts with a (5, 0) carbon nanotube through the amine group. In some cases, the covalent interaction of the alanine radical introduces a half-filled band at the Fermi level due to the local sp 3 hybridization, which modifies the conductivity of the tube.

本文言語English
ページ(範囲)771-781
ページ数11
ジャーナルJournal of Molecular Modeling
18
2
DOI
出版ステータスPublished - 2012 2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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