REACTIVITY OF HYDROGEN WITH OPEN AND CLOSED-SHELL CLUSTERS

Using self-consistent calculations based on density functional theory we demonstrate that clusters with reduced chemical reactivity can be d esigned by suitably varying their size and composition. Analogous to t he rare-gas atoms, clusters with closed electronic shells are found to be less reactive to gas molecules such as hydrogen while those with u nfilled shells react strongly. This finding can form the basis for syn thesizing a new class of cluster-assembled materials.