Figure 2: Using molecular dynamics simulations to unravel the interfacial behaviours of Ag octahedra. | Nature Communications

Figure 2: Using molecular dynamics simulations to unravel the interfacial behaviours of Ag octahedra.

From: Nanoscale surface chemistry directs the tunable assembly of silver octahedra into three two-dimensional plasmonic superlattices

Figure 2

(a–c) Evolution of the interfacial position and configuration of Ag octahedra over simulation times of 4 ns, during which thermodynamic equilibrium is achieved. Both PVP octahedron (a) and C3-octahedron (b) attain a stable planar configuration over time. However, PVP octahedron remains mostly in contact with the aqueous phase, whereas C3-octahedron moves into the oil phase. (c) C16-octahedron moves across the oil/water interface, maintaining a stable standing configuration. (d) Plot of hydrophobic/hydrophilic potential energy ratios over time. Hydrophobic interactions become dominant as the ligands change from PVP to C16SH. (e) AFM topological characterization of the variously functionalized Ag octahedra on PDMS. All scale bars, 500nm. (f) From AFM measurements, the height percentage of the Ag octahedra in contact with the oil phase can be derived (Supplementary Fig. 8). Increasing surface hydrophobicity of Ag octahedra increases the height percentage in contact with the oil phase in the experiments. Error bars are s.d. collected from sampling at least 50 particles.

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