Molecular Modeling Reveals How Nanocrystals Take Shape

The shape of nanoparticles depends on the choice of solvent and temperature during their growth. But the tiny seed particles that form first and that guide the formation of final nanoparticle shapes are too small to measure accurately. With the help of a supercomputer, Penn State researchers have developed computer simulations to model seed particles with 100 to 200 atoms. They found that the shapes of the tiny particles depend on the solvent composition and temperature in unexpected ways. Surprisingly, in some cases the shape of the seed particle changes dramatically when only a single atom is added or removed.