Quantum Mechanical Study of Physisorption of Nucleobases on Carbon Materials: Graphene versus Carbon Nanotubes

Quantum chemical calculations reveal that the binding energy of the carbon nanotube (CNT) and DNA/RNA nucleobase complexes is controlled by the curvature of the carbon nanotube. Graphene not only has higher affinity but also appears to be best suited to differentiate various nucleobases compared wit...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2011-07, Vol.2 (13), p.1572-1576
Main Authors: Umadevi, Deivasigamani, Sastry, G. Narahari
Format: Article
Language:English
Subjects:
Nanops and Nanostructures
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Summary:Quantum chemical calculations reveal that the binding energy of the carbon nanotube (CNT) and DNA/RNA nucleobase complexes is controlled by the curvature of the carbon nanotube. Graphene not only has higher affinity but also appears to be best suited to differentiate various nucleobases compared with carbon nanotubes. The dispersion-corrected DFT and M06-2X functionals are in excellent agreement with the experimental observations. Interestingly, nucleus-independent chemical shift (NICS) calculations indicate substantial enhancement of aromaticity for all nucleobases upon binding to graphene and CNT.
ISSN:1948-7185
1948-7185
DOI:10.1021/jz200705w