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First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory. (Condensed Matter Theory Group)
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2008 (English)In: Nanotechnology, ISSN 0957-4484, Vol. 19, no 12, 125701- p.Article in journal (Refereed) Published
Abstract [en]

We report the results of our first-principles study based on density functional theory on the interaction of the nucleic acid base molecules adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U), with a single-walled carbon nanotube (CNT). Specifically, the focus is on the physisorption of base molecules on the outer wall of a (5, 0) metallic CNT possessing one of the smallest diameters possible. Compared to the case for CNTs with large diameters, the physisorption energy is found to be reduced in the high-curvature case. The base molecules exhibit significantly different interaction strengths and the calculated binding energies follow the hierarchy G>A>T>C>U, which appears to be independent of the tube curvature. The stabilizing factor in the interaction between the base molecule and CNT is dominated by the molecular polarizability that allows a weakly attractive dispersion force to be induced between them. The present study provides an improved understanding of the role of the base sequence in deoxyribonucleic acid (DNA) or ribonucleic acid (RNA) in their interactions with carbon nanotubes of varying diameters.

Place, publisher, year, edition, pages
2008. Vol. 19, no 12, 125701- p.
Keyword [en]
carbon nanotubes, DNA, RNA, physisorption, nanobio, density functional theory
National Category
Condensed Matter Physics Atom and Molecular Physics and Optics
URN: urn:nbn:se:uu:diva-16392DOI: 10.1088/0957-4484/19/12/125701ISI: 000254174200023OAI: oai:DiVA.org:uu-16392DiVA: diva2:44163
Highlighted in the community website from IOP Publishing: http://nanotechweb.org/cws/article/lab/33281Available from: 2008-05-20 Created: 2008-05-20 Last updated: 2009-11-13Bibliographically approved

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Publisher's full texthttp://www.iop.org/EJ/abstract/0957-4484/19/12/125701/

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Scheicher, Ralph H.Ahuja, Rajeev
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