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We have studied the structures and stabilities of copper nano-particles and the melting properties of copper surfaces using interatomic potential-based molecular dynamics simulations, where the (111) surface has been shown to be the most stable in terms of surface energy and melting behaviour. Low energy shapes of nano-particles are influenced by the surfaces present and therefore have a higher proportion...
Density functional theory (DFT) calculations as well as interatomic potential-based simulations have been employed to study the adsorption of water at two α-quartz (0001) surfaces. The different methods are found to be in agreement, both as to modes and energies of adsorption. When under-coordinated surface silicon and oxygen atoms are present, water adsorbs dissociatively at the surface, thereby...
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