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Calculated Nanocube Vacancy Formation Energy and Cohesion Energy at 0 K

Calculated Nanocube Vacancy Formation Energy and Cohesion Energy at 0 K
Jacobus J. Terblans, Hendrik C. Swart, Cornelia van der Walt
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. The Sutton–Chen potential is used to calculate the vacancy formation energy and cohesion energy of Cu nanocubes. It examines the effects of shape, size, and surface orientation on the aforementioned energies, such as the effect of shape on vacancy formation energy, and surface energy. It can be used to choose the size and shape of the particles for optimal reactivity and stability.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/smll.201701829

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