Structure evolution of Zn cluster on Si (0 0 1) substrate for ZnO nanostructure growth

In this paper, Monte Carlo simulations are carried out for Zn cluster supported on a static Si (0 0 1) substrate to estimate the morphological evolution of self-catalysis growth of ZnO nanostructures. The tight-binding many-body potential and the Lennard–Jones potential are used to describe Zn–Zn and Zn–Si interactions, respectively. The dynamic processes of Zn cluster in the temperature field decomposing and wetting effects are visualized through the simulation. The Zn atomic aggregates that randomly disperse on the Si (0 0 1) substrate with different shapes, such as a dimer, trimer, multimer and atomic chain, would act as catalytic nucleation sites for the following growth of the ZnO nanostructure. This phenomenon provides a sound explanation for the formation of randomly orientated and diversified ZnO nanostructures on the Si (0 0 1) substrate.