A New Kinetic Monte Carlo Algorithm for Heteroepitactical Growth: Case Study of C60 Growth on Pentacene

A novel multilattice kinetic Monte Carlo algorithm is developed for heteroepitactical growth of a hexagonal lattice material (C60) on an oblique lattice material (pentacene). This algorithm captures the behavior of single molecule and small clusters of C60 molecules diffusing, clustering, and reorganizing as monolayers on the surface and switching lattices depending on their local environment. An extensive catalog of jump rates and energy barriers created from molecular dynamics simulations and molecular mechanics is used as the sole input to the method in order to follow the evolution of C60 growth on pentacene for time scales approaching a millisecond that are unattainable using molecular dynamics alone.