title: Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials.
abstract: 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 approximately C approximately T approximately 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.
authors.affiliation: Department of Physics, Michigan Technological University, Houghton, MI 49931, USA.
authors.forename: Saikat
authors.initials: S
authors.lastname: Mukhopadhyay
authors.forename: S
authors.initials: S
authors.lastname: Gowtham
authors.forename: Ralph H
authors.initials: RH
authors.lastname: Scheicher
authors.forename: Ravindra
authors.initials: R
authors.lastname: Pandey
authors.forename: Shashi P
authors.initials: SP
authors.lastname: Karna
mesh_terms: D000042:Absorption; D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods; D046911:Macromolecular Substances / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry* / Q000648:ultrastructure; D009711:Nucleotides / Q000737:chemistry*; D010316:Particle Size; D013499:Surface Properties
chemical_list: D001896:Boron Compounds; D046911:Macromolecular Substances; D009711:Nucleotides; C017282:boron nitride