Journal
JOURNAL OF MOLECULAR MODELING
Volume 18, Issue 2, Pages 771-781Publisher
SPRINGER
DOI: 10.1007/s00894-011-1115-3
Keywords
Adsorption; Carbon nanotubes; Amino acids; Density functional theory
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Funding
- University Grants Commission of India
- Council of Scientific and Industrial Research
- Centre for Computational Materials Science at the Institute for Materials Research, Tohoku University
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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 center dot center dot center dot pi (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.
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