Structure evolution of Zn cluster on graphene for ZnO nanostructure growth

Abstract

Monte Carlo simulations are carried out for Zn cluster supported on a suspended graphene to estimate the morphological evolution of the following growth of ZnO nanostructure. The metalmetal interactions are modeled with the tight-binding many-body potential and a Lennard-Jones potential is used to describe the metal-carbon interactions. The dynamic processes of Zn cluster in the temperature field decomposing and drifting effects are visualized through the simulation. Zn atoms make one regular atomic single layer on the graphene sheet at a relatively low temperature, which would act as orderly and high density catalytic nucleation sites. In the relatively high temperature, the Zn atomic single layer falls to pieces, the orderly and low density catalytic nucleation sites are formed. It is expected from these behaviors that the buffer layer of graphene provide a sound explanation for the formation of ordered orientated ZnO nanostructure.

Growth of Single-sided ZnO nanocombs/ML graphene Heterostructures

“…5(a). Zn cluster is easily structured and grows over MLG substrate because Zn atoms produce one orderly atomic layer on last grapheme layer and they form orderly nucleation sites for the following crystal growth (Guo et al, 2011). It has been demonstrated that the Zn buffer layer played an important role in the improvement of crystal quality of ZnO films (Fu et al, 1998).…”

Heteroepitaxial structure of Zn atoms deposit on graphene, Si (001) and graphene/Si (001) substrates for ZnO nanostructure growth

“…However, the metal atoms are weakly absorbed in contrast to the adatoms when they supported on a pristine Si substrate. It is reasonable to postulate that the LJ potential is sufficient for a qualitative study of the evolution of Zn cluster on the Si substrate [25,26]. As already well known, graphene has a sp 2 hybrid carbon network.…”

Genetic Parameterization of Interfacial Force Fields Based on Classical Bulk Force Fields and Ab Initio Data: Application to the Methanol-ZnO Interfaces

“…To initialize the fitting procedure, the interatomic interactions between the atoms of the ZnO slab and the atoms of the CH 3 OH bulk are described with an LJ-FF (see eq ) and OPLS mixing rules. Therefore, we use the values for ε and σ for Zn and O ZnO from the literature , (see the Supporting Information). During the fitting procedure of the interfacial FF, an Ahlrichs–Penco–Scoles (APS)-FF with the functional form is parameterized resulting in five parameters.…”