Deriving molecular bonding from a macromolecular self-assembly using kinetic Monte Carlo simulations

Macromolecules can form regular structures on inert surfaces. We have developed a combined empirical and modeling approach to derive the bonding. From experimental scanning tunneling microscopy images of structures formed on Au(111) by melamine, by 3,4,9,10-perylene-tetracarboxylic-dianhydride, and by a 2:3 mixture of the two, we determine the molecular bonding morphologies. Within these bonding morphologies and by recognizing the distinction between cohesive and adhesive molecular interactions, we simultaneously simulated different molecular structures by using a lattice Monte Carlo method. © 2008 The American Physical Society.