A key goal is of nanotechnology to design processes for assembly of multi-component functional nanostructures which can access a vast phase-space of far-from-equilibrium
shapes and composition profiles, and achieve uniformity in these features as well as in size and spatial location. For self-assembly of epitaxial nanoclusters by codeposition
on crystalline surfaces, we have developed predictive atomistic-level models incorporating precise surface diffusion kinetics for vast numbers of local compositions
and cluster shapes . These can suggest protocols for the formation of novel structures .
However, in such deposition systems with homogeneous or defect-mediated nucleation of nanoclusters, there is limited control of size distribution and spatial location. Thus, we also develop models for directed-assembly by codeposition on templated substrates (specifically, periodically rumpled graphene sheets supported on metal substrates) .
 Han et al. PNAS 108 (2011) 989; PRB 84 (2011) 113414; JCP 135 (2011) 084706
 Han et al. PRL 108 (2012) 216102.
 Engstfeld et al. PRB 86 (2012) 085442.