(342ay) Is Curvature Better? Examining the Structure of Nanoparticles Containing Curved Carbons

Carbon-based molecules can become curved when one or more non-hexagonal rings are embedded within their hexagonal lattice. These polar fullerene-like molecules possess steric and electronic properties different from their planar counterparts that make them good candidates for many applications including microporous materials for gas storage, organic electronic devices such as imaging probes and batteries, sensors, and micelles for targeted nanomedicine. Development of these technologies requires an understanding of the dynamic nanostructure of particles containing curved carbons, which has not yet been well explored.

This work uses advanced molecular modelling to explore the properties of nanoparticles containing curved carbons. Intermolecular interactions were described using the recently developed curPAHIP potential able to capture the enhanced interactions of curved aromatics. Large timescales and temperature ranges were sampled to provide insight into the dynamic behaviour of curved aromatics in homogeneous systems as well as those containing molecules of different sizes and ratios, cations, and planar molecules. These results provide new information on structures and properties of nanoparticles containing cPAHs, including density, molecular structure, and surface composition. This provides valuable understanding of the energetic and structural properties of nanoparticles with potential in many applications.