ArticleJournal of molecular modeling2012
Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals.
Article in Journal of molecular modeling, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Polymer/Carbon Nanotube Based Nanocomposites for Photovoltaic Application: Functionalization, Structural, and Optical Properties.Polymers · 2022Review
- Recent Progress in Carbon Nanotube Polymer Composites in Tissue Engineering and Regeneration.International journal of molecular sciences · 2020Review
- Applications of Carbon Nanotubes in Bone Tissue Regeneration and Engineering: Superiority, Concerns, Current Advancements, and Prospects.Nanomaterials (Basel, Switzerland) · 2019Review
- DFT study of ozone dissociation on BC₃ graphene with Stone-Wales defects.Journal of molecular modeling · 2014Article
- Hydrogen dissociation on diene-functionalized carbon nanotubes.Journal of molecular modeling · 2013Article
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Authors and funding
3 authors.
Funding
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Abstract
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.
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Registered trials
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