Molecular mechanics study of hydrogen bonded self-assembled adenine monolayers on graphite

Molecular mechanics calculations using the Dreiding II force field were applied to self-assembled monolayer configurations of the nucleic acid base adenine adsorbed on graphite surfaces. Energy minimization calculations were used to refine the structures proposed by scanning tunneling microscopy (STM) studies and low energy electron diffraction (LEED), and allowed discrimination between competing models on the basis of final configurations and local minima convergence. This allowed the relative position of the adenine molecules within the unit cell of p2gg symmetry to be inferred. (C) 1998 Elsevier Science B.V. All rights reserved.