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Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
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2010 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 21, no 16, 165703- p.Article in journal (Refereed) Published
Abstract [en]

We investigate the adsorption of the nucleic acid bases-adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U)-on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first-principles density functional theory calculations. The calculated binding energy shows the order: G > A approximate to C approximate to T approximate to U, implying that the interaction strength of the high curvature BNNT with the nucleobases, G being an exception, is nearly the same. A higher binding energy for the G-BNNT conjugate appears to result from hybridization of the molecular orbitals of G and the BNNT. A smaller energy gap predicted for the G-BNNT conjugate relative to that of the pristine BNNT may be useful in the application of this class of biofunctional materials to the design of next-generation sensing devices.

Place, publisher, year, edition, pages
2010. Vol. 21, no 16, 165703- p.
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Physical Sciences Engineering and Technology
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URN: urn:nbn:se:uu:diva-137597DOI: 10.1088/0957-4484/21/16/165703ISI: 000276111200022OAI: oai:DiVA.org:uu-137597DiVA: diva2:378724
Available from: 2010-12-16 Created: 2010-12-15 Last updated: 2017-12-11Bibliographically approved

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Scheicher, Ralph H.

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