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This is an abstract for a poster to be presented at the Fifth Foresight Conference on Molecular Nanotechnology. There will be a link from here to the full article when it is available on the web.Self-consistent first principles calculations have been performed for studying the interactions of atomic clusters with chemical species ( hydrogen nitrogen and NO molecules) as well as with substrates. The large surface-to-volume ratio and size dependent properties of atomic clusters have made them potentially useful in the formation of nanostructured materials. The calculations are aimed at providing fundamental understanding of these interactions. The role of reactivity as a proble of the geometry of a cluster will be discussed.