Adsorption and Aggregation Behavior of Si, Sn, and Cu Atoms on Carbon Nanotubes (CNTs) According to Classical Molecular Dynamics Simulations.

Using molecular dynamics (MDs) simulations with Materials Studio 8.0 software, we systematically investigated the adsorption and aggregation behaviors of silicon, tin, and copper atoms on the surface of (7,7) single-walled carbon nanotubes (SWCNTs). Silicon, tin, and copper were selected due to their distinct bonding characteristics-covalent (Si), semi-metallic (Sn), and metallic (Cu)-and their relevance in potential composite interface applications such as energy storage, thermal management, and electronics. The results indicate that silicon atoms form multi-layered concentric shells; however, the rigidity of their covalent bonds makes the resulting structures susceptible to disruption by local density fluctuations. Tin atoms form a limited number of stable concentric shells benefiting from the flexibility of their semi-metallic bonds. In contrast, copper atoms rapidly aggregate into disordered clusters due to their high diffusivity and metallic bonding. Within the confined geometry of the carbon nanotubes, all three types of atoms exhibit a tendency toward spiral growth, but their regularity depends on the properties of their chemical bonds, leading to distinct spiral features. These findings are further supported by linear density and radial distribution function (RDF) analyses.