Physics – Biological Physics
Scientific paper
2009-11-30
Nanotechnology(2010)
Physics
Biological Physics
17 pages 6 figures
Scientific paper
10.1088/0957-4484/21/16/165703
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\approxC\approxT\approxU 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 a stronger hybridization of the molecular orbitals of G and BNNT, since the charge transfer involved in the physisorption process is insignificant. A smaller energy gap predicted for the G-BNNT conjugate relative to that of the pristine BNNT may be useful in application of this class of biofunctional materials to the design of the next generation sensing devices.
Gowtham S.
Karna Shashi P.
Mukhopadhyay Saikat
Pandey Ravindra
Scheicher Ralph H.
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