By using Amsterdam Density Functional (ADF) program based on first-principles, we have in detail investigated the formation mechanism of the aluminium (Al) nanoparticles (NPs) on a silicone oil surface. Our investigation shows that two moving Al clusters on liquid substrate meet to form a random initial structure. Collisions and interactions may make it become a more compact, more stable structure. As the deposition density increases, a discshaped morphology would be formed because of isotropy on the silicone oil surfaces. The structures built on the Face-Centered Cubic (FCC) units are not stable. Both atomic displacement and adsorption can almost destroy them. It is difficult to form Al crystals on the silicone oil surfaces.
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