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11 February 2008 Surface properties of silver and aluminum nanoclusters
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Abstract
We apply first-principles computational methods to study the surface energy and surface stress of silver and aluminum nanoparticles. The structures, cohesive energies, and lattice contractions of Ag and Al nanoclusters are analyzed using an ab initio density functional pseudopotential technique combined with the generalized gradient approximation for the exchange-correlation functional. Our calculations predict the surface energy of Ag and Al nanoclusters to be in the range of 1.1-2.2 J/m2 and 0.9-2.0 J/m2, respectively. These values are consistent with the surface energies of bulk silver and aluminum. The surface stress is estimated from the average lattice contraction by considering the hydrostatic pressure on the surface of a spherical particle. A comparison of the calculated surface energies and stresses indicates a significantly greater degree of surface reconstruction in Al clusters than in Ag clusters.
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Igor Vasiliev and Bharat Medasani "Surface properties of silver and aluminum nanoclusters", Proc. SPIE 6902, Quantum Dots, Particles, and Nanoclusters V, 690207 (11 February 2008); https://doi.org/10.1117/12.767349
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