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 designed by suitably varying their size and composition. Analogous to the rare-gas atoms, clusters with closed electronic shells are found to be less reactive to gas molecules such as hydrogen while those with unfilled shells react strongly. This finding can form the basis for synthesizing a new class of cluster-assembled materials.