Computational Research of Chemical Engineering and Materials Science
KMC for Heteroepitactical Growth
(a) Multilattice system used in the KMC algorithm to capture submonolayer diffusion of C60 on an upright pentacene phase. The Q (blue) and P (red) lattices correspond to sites of possible C60 residence when a C60 molecule is not in the vicinity of another C60 molecule. The Hex lattice (black) corresponds to sites of possible C60 residence when a C60 molecule is in the vicinity of at least one other C60 molecule. (b) Possible jump directions for C60 on C60. (c) Multilattice system used in KMC for beyond monolayer diffusion of C60 on C60 with example diffusion events.
Cantrell, R. A.; Clancy, P. Journal of Chemical Theory and Computation 2012, 8, 1048–1057.