Calculated Nanocube Vacancy Formation Energy and Cohesion Energy at 0 K.

ABSTRACT

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, Ev , and cohesive energies, Ecoh , 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 Ev is dependent on surface orientation, there is a little correlation with size and Ev is mostly dependent on nanoparticle shape. Ecoh is not as dependent on surface orientation and shows both size and shape dependency.