Calculated Nanocube Vacancy Formation Energy and Cohesion Energy at o 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.