Skip to main content
Article
Physisorption of nucleobases on graphene: density-functional calculations
Physical Review B
  • Gowtham S, Michigan Technological University
  • Ralph H Scheicher, Uppsala Universitet
  • Rajeev Ahuja, Uppsala Universitet, Royal Institute of Technology (KTH)
  • Ravindra Pandey, Michigan Technological University
  • Shashi P Karna, US Army Research Laboratory
Document Type
Article
Publication Date
7-2-2007
Abstract

We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density-functional theory framework, with additional calculations utilizing Hartree-Fock plus second-order Møller-Plesset perturbation theory. The calculated binding energy of the nucleobases shows the following hierarchy: G>A≈T≈C>U, with the equilibrium configuration being rather similar for all five of them. Our results clearly demonstrate that the nucleobases exhibit significantly different interaction strengths when physisorbed on graphene. The stabilizing factor in the interaction between the base molecule and graphene sheet is dominated by the molecular polarizability that allows a weakly attractive dispersion force to be induced between them. The present study represents a significant step toward a first-principles understanding of how the base sequence of DNA can affect its interaction with carbon nanotubes, as observed experimentally.

Publisher's Statement

© 2007 The American Physical Society. Publisher's version of record: http://dx.doi.org/10.1103/PhysRevB.76.033401

Version
Publisher's PDF
Citation Information
Gowtham S, Ralph H Scheicher, Rajeev Ahuja, Ravindra Pandey, et al.. "Physisorption of nucleobases on graphene: density-functional calculations" Physical Review B Vol. 76 Iss. 3 (2007) p. 33401-1 - 33401-4
Available at: http://works.bepress.com/sgowtham/36/