Study on coalescent properties of ZnO nanoclusters using molecular dynamics simulation and experiment

The coalescent properties of ZnO clusters were studied through experiment and molecular dynamics simulation in combination with the tight-binding potential and ZnO potential. The results from the simulation show that the linearly relationship between the melting temperature and the function of atom numbers of N−1/3 was obtainable. Extrapolating the result yield at a melting point of 2130 K for N→∞ (i.e. N−1/3→0) was slightly lower than the bulk value of 2248 K. In addition, the neck diameter of two ZnO clusters was a function of temperature during coalescence. The contact length was influenced by the coalescence temperature and time, when a cluster was simulated being deposited onto a substrate. The experimental results showed that the grain size increased when the coalescence temperature and sintering time were increased.