Umadevi, Deivasigamani ; Sastry, G. Narahari (2011) Quantum mechanical study of physisorption of nucleobases on carbon materials: graphene versus carbon nanotubes The Journal of Physical Chemistry Letters, 2 (13). pp. 1572-1576. ISSN 1948-7185
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jz200705w
Related URL: http://dx.doi.org/10.1021/jz200705w
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| Keywords: | Carbon Nanostructure; Density Functional Theory; M06-2X Functionals; Nucleus-Independent Chemical Shift; Π−Π Stacking |
| ID Code: | 108280 |
| Deposited On: | 28 Jul 2017 04:56 |
| Last Modified: | 28 Jul 2017 04:56 |
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