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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 highcurvature semiconducting single-walled boron nitride nanotube (BNNT) by firstprinciples density functional theory calculations. The calculated bindingenergy shows the order: G>A\approxC\approxT\approxU implying that theinteraction strength of the (high-curvature) BNNT with the nucleobases, G beingan exception, is nearly the same. A higher binding energy for the G-BNNTconjugate appears to result from a stronger hybridization of the molecularorbitals of G and BNNT, since the charge transfer involved in the physisorptionprocess is insignificant. A smaller energy gap predicted for the G-BNNTconjugate relative to that of the pristine BNNT may be useful in application ofthis class of biofunctional materials to the design of the next generationsensing devices.

Theoretical Study of Physisorption of Nucleobases on Boron Nitride Nanotubes: A New Class of Hybrid Nano-Bio Materials