Calculated Nanocube Vacancy Formation Energy and Cohesion Energy at 0 K

Nanoparticles of face‐centered cubic Cu are modeled using the Sutton–Chen potential. Shapes ranging from perfect cubes through to octahedrons are modeled and characterized. Bulk properties, surface energies, vacancy formation energy, E_v, and cohesive energies, E_coh, are investigated for particles simulated to up to 5 nm in diameter. Below the subsurface layers, particles larger than 1 nm diameter are compared well to bulk. Of the different shapes, rhombicuboctahedrons are both more stable and have more reactive surfaces. As E_v is dependent on surface orientation, there is a little correlation with size and E_v is mostly dependent on nanoparticle shape. E_coh is not as dependent on surface orientation and shows both size and shape dependency.