Physical Review Letters · 1994 · 232 citations · 20 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsSolid State PhysicsSurface ScienceDensity Functional TheorySurface CrystallographySurface DiffusionSurface EnergeticsSurface MorphologySurface PhysicsAtomic Surface DiffusionPotential Energy Surface AnalysisSelf-diffusion In SolidsSurface Diffusion MechanismsSurface Diffusion Near StepsSurface Self-diffusionTemperature DependenceTemperature Dependence Of Surface Diffusion
We studied the self-diffusion at clean, flat as well as stepped Al(111) surfaces using density-functional theory. There are two important steps on fcc(111) surfaces, typically labeled according to their {111} and {100} microfacets. We calculated the formation energies of these steps, and analyzed the diffusion perpendicular and parallel to them. We discuss the general profile of the diffusing-atom potential-energy surface and identify the role of ``normal'' hopping and exchange mechanisms of diffusion at steps. From these results the equilibrium shape of islands and the temperature dependence of the island shapes under growth conditions are predicted.
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