In recent years, the application of gas cluster ion beam (GCIB) technology has made great progress. Due to the similar essence of a monoatomic ion beam, the GCIB also shows flashes of brilliance in material processing. It has been reported that smoothness can be greatly improved after the rough surface is bombarded by the GCIB. This indicates that the GCIB processing has great potential in optical fabrication. Although the surface smoothing effect has been investigated, there is still a lack of dynamic micro-analysis for GCIB processing, which is limited for better understanding the mechanism of smoothing effect. In this paper, the surface smoothing effect in GCIB processing is explicitly investigated with molecular dynamics (MD) simulation and experiment. The principle of GCIB processing is compared with the traditional monoatomic ion-beam based processing, and details of the MD simulation procedure are introduced. Based on this, the dynamic micro-analysis of GCIB processing is conducted under different processing conditions. The simulations reveal the phenomena of atomic removal and migration in GCIB processing, which plays an important role in explaining the mechanism of surface smoothing effect. The experiment was performed on the silicon substrate with the in-house GCIB processing machine. The results indicate that the initial rough surface with dense protrusions can be greatly smoothed, and the root mean square (RMS) value is reduced from 0.586 nm to 0.191 nm. Both simulation and experiment can provide a better understanding of smoothing effect mechanism in GCIB processing.
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